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Bi 2536
CAS: 755038-02-9 | C28H39N7O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
755038-02-9
Molecular Formula:
C28H39N7O3
Molecular Mass:
521.67 g/mol
Names and Synonyms:
Bi 2536
Benzamide, 4-[[(7R)-8-cyclopentyl-7-ethyl-5,6,7,8-tetrahydro-5-methyl-6-oxo-2-pteridinyl]amino]-3-methoxy-N-(1-methyl-4-piperidinyl)-
4-[[(7R)-8-Cyclopentyl-7-ethyl-5,6,7,8-tetrahydro-5-methyl-6-oxo-2-pteridinyl]amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide
(R)-4-[(8-Cyclopentyl-7-ethyl-5,6,7,8-tetrahydro-5-methyl-6-oxo-2-pteridinyl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide
BI 2536
BI 2356
BI2536
Identifiers:
SMILES:
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(O)=NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChI:
InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 521.67 g/mol | CAS Common Chemistry |
| 521.6660000000004 g/mol | RDKit | |
| 521.3114381080001 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CCN(C)CC1)C2=CC=C(NC3=NC=C4C(=N3)N(C(C(=O)N4C)CC)C5CCCC5)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XQVVPGYIWAGRNI-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | BI 2536 | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.42 Ų | RDKit |
| LogP | 4.131600000000003 | RDKit |
| Molar Refractivity | 150.21749999999977 | RDKit |
