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Molecule
Bgb 324
CAS: 1037624-75-1 · C30H34N8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1037624-75-1
- Molecular Formula
- C30H34N8
- Molecular Mass
- 506.66 g/mol
Identifiers
CAS Registry Number
1037624-75-1
SMILES
N=c1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)[nH]n1-c1cc2c(nn1)-c1ccccc1CCC2
InChI Key
KXMZDGSRSGHMMK-VWLOTQADSA-N
InChI
InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
Names and Synonyms
- Bgb 324 Synonym
- 1H-1,2,4-Triazole-3,5-diamine, 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl]- Synonym
- 1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl]-1H-1,2,4-triazole-3,5-diamine Synonym
- R 428 Synonym
- 1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7-(S)-pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-yl]-1H-1,2,4-triazole-3,5-diamine Synonym
- BGB 324 Synonym
- Bemcentinib Synonym
- 1H-1,2,4-Triazole-3,5-diamine 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl]- Synonym
- 1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[7(S)-(1-pyrrolidinyl)-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl]-1H-1,2,4-triazole-3,5-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.66 g/mol | CAS Common Chemistry |
| 506.65800000000024 g/mol | RDKit | |
| 506.658 g/mol | RDKit | |
| Canonical SMILES | N1=NC=2C3=CC=CC=C3CCCC2C=C1N4N=C(N=C4N)NC5=CC=C6C(=C5)CCC(N7CCCC7)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXMZDGSRSGHMMK-VWLOTQADSA-N | CAS Common Chemistry |
| Name | BGB 324 | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 98.51000000000002 Ų | RDKit |
| 98.51 Ų | RDKit | |
| LogP | 4.712370000000004 | RDKit |
| 4.7124 | RDKit | |
| Molar Refractivity | 147.7820999999998 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 506.2906430880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 506.66 g/mol. Edit any field — others recompute live.
