4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide

C26H22ClN7O — CID 73331186

IUPAC4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCC(C)c1cccc(NC(=O)c2ccc(Cl)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)c1
InChIInChI=1S/C26H22ClN7O/c1-15(2)16-5-3-6-18(11-16)33-26(35)17-8-9-20(27)21(12-17)34-24-19(7-4-10-28-24)22-23-25(31-13-29-22)32-14-30-23/h3-15H,1-2H3,(H,28,34)(H,33,35)(H,29,30,31,32)
InChIKeyVINDXEHBECAULT-UHFFFAOYSA-N
MW483.96 g/mol
LogP6.19
Rot. Bonds6

About 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide

4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (PubChem CID 73331186) has the molecular formula C26H22ClN7O and a molecular weight of 483.96 g/mol. Its IUPAC name is 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
PubChem CID73331186
Molecular FormulaC26H22ClN7O
Molecular Weight483.96 g/mol
Exact Mass483.16
IUPAC Name4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCC(C)c1cccc(NC(=O)c2ccc(Cl)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)c1
InChIInChI=1S/C26H22ClN7O/c1-15(2)16-5-3-6-18(11-16)33-26(35)17-8-9-20(27)21(12-17)34-24-19(7-4-10-28-24)22-23-25(31-13-29-22)32-14-30-23/h3-15H,1-2H3,(H,28,34)(H,33,35)(H,29,30,31,32)
InChIKeyVINDXEHBECAULT-UHFFFAOYSA-N
XLogP6.19
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide with MolForge

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Related Compounds

4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720458
4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide
CID 164905667
4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 164905442
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen
CID 164905838
2-cyclopropyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-4-carboxamide
CID 164905409
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
CID 118720154
1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
CID 130321893
N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905495
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
CID 130321737
N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321776
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide
CID 130321813

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The IUPAC name of 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (CID 73331186) is 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is CC(C)c1cccc(NC(=O)c2ccc(Cl)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)c1.
What is the InChIKey of 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The InChIKey is VINDXEHBECAULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O/c1-15(2)16-5-3-6-18(11-16)33-26(35)17-8-9-20(27)21(12-17)34-24-19(7-4-10-28-24)22-23-25(31-13-29-22)32-14-30-23/h3-15H,1-2H3,(H,28,34)(H,33,35)(H,29,30,31,32).
What are the key properties of 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 483.96 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 73331186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).