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Molecule
N-[3-[[5-Iodo-4-[[3-[(2-Thienylcarbonyl)Amino]Propyl]Amino]-2-Pyrimidinyl]Amino]Phenyl]-1-Pyrrolidinecarboxamide
CAS: 702675-74-9 · C23H26IN7O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 702675-74-9
- Molecular Formula
- C23H26IN7O2S
- Molecular Mass
- 591.48 g/mol
Identifiers
CAS Registry Number
702675-74-9
SMILES
O=C(NCCCN=c1[nH]c(Nc2cccc(N=C(O)N3CCCC3)c2)ncc1I)c1cccs1
InChI Key
VAVXGGRQQJZYBL-UHFFFAOYSA-N
InChI
InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
Names and Synonyms
- N-[3-[[5-Iodo-4-[[3-[(2-Thienylcarbonyl)Amino]Propyl]Amino]-2-Pyrimidinyl]Amino]Phenyl]-1-Pyrrolidinecarboxamide Systematic Name
- N-[3-[[5-Iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide Synonym
- 1-Pyrrolidinecarboxamide, N-[3-[[5-iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]- Synonym
- BX 795 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 591.48 g/mol | CAS Common Chemistry |
| 591.4790000000003 g/mol | RDKit | |
| 591.479 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCCNC1=NC(=NC=C1I)NC2=CC=CC(=C2)NC(=O)N3CCCC3)C=4SC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30) | CAS Common Chemistry |
| InChI Key | InChIKey=VAVXGGRQQJZYBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[[5-Iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 118.0 Ų | RDKit |
| 113.45 Ų | chempirical lib | |
| LogP | 4.181500000000002 | RDKit |
| 4.1815 | RDKit | |
| Molar Refractivity | 143.25939999999983 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| Exact Mass | 591.0913420720001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 591.48 g/mol. Edit any field — others recompute live.
