4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C31H34ClN7O2 — CID 56602974

IUPAC4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C
InChIInChI=1S/C31H34ClN7O2/c1-18-15-25-27(29(39(3)37-25)21-7-5-6-8-23(21)32)28-22(18)17-33-31(36-28)35-24-10-9-19(16-26(24)41-4)30(40)34-20-11-13-38(2)14-12-20/h5-10,16-18,20H,11-15H2,1-4H3,(H,34,40)(H,33,35,36)
InChIKeyVAIAUKCZKJPKFB-UHFFFAOYSA-N
MW572.11 g/mol
LogP5.43
Rot. Bonds6

About 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 56602974) has the molecular formula C31H34ClN7O2 and a molecular weight of 572.11 g/mol. Its IUPAC name is 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID56602974
Molecular FormulaC31H34ClN7O2
Molecular Weight572.11 g/mol
Exact Mass571.25
IUPAC Name4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C
InChIInChI=1S/C31H34ClN7O2/c1-18-15-25-27(29(39(3)37-25)21-7-5-6-8-23(21)32)28-22(18)17-33-31(36-28)35-24-10-9-19(16-26(24)41-4)30(40)34-20-11-13-38(2)14-12-20/h5-10,16-18,20H,11-15H2,1-4H3,(H,34,40)(H,33,35,36)
InChIKeyVAIAUKCZKJPKFB-UHFFFAOYSA-N
XLogP5.43
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.11
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

Nms-P715
CID 44556162
N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555517
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555518
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555519
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555820
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
CID 44556163
8-[[4-(Aminocarbonyl)-2-methoxyphenyl]amino]-N-(2,6-diethylphenyl)-4,5-dihydro-1-methyl-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 44556214
N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44556329
4-[[(4R)-5-[(4-chlorophenyl)methyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775098
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775104
US9555022, Example 08.01
CID 54769042
9-(2-chlorophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 56602973

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 56602974) is 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C.
What is the InChIKey of 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is VAIAUKCZKJPKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O2/c1-18-15-25-27(29(39(3)37-25)21-7-5-6-8-23(21)32)28-22(18)17-33-31(36-28)35-24-10-9-19(16-26(24)41-4)30(40)34-20-11-13-38(2)14-12-20/h5-10,16-18,20H,11-15H2,1-4H3,(H,34,40)(H,33,35,36).
What are the key properties of 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 572.11 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(2-chlorophenyl)-5,8-dimethyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 56602974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).