N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C33H40N8O3 — CID 44556329

IUPACN-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC)nc1-2
InChIInChI=1S/C33H40N8O3/c1-7-20-10-9-11-21(8-2)27(20)37-32(43)29-24-14-12-23-19-35-33(38-28(23)30(24)41(5)39-29)36-25-15-13-22(18-26(25)44-6)31(42)34-16-17-40(3)4/h9-11,13,15,18-19H,7-8,12,14,16-17H2,1-6H3,(H,34,42)(H,37,43)(H,35,36,38)
InChIKeyATKPMPVOTNGCIB-UHFFFAOYSA-N
MW596.74 g/mol
LogP4.40
Rot. Bonds11

About N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 44556329) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID44556329
Molecular FormulaC33H40N8O3
Molecular Weight596.74 g/mol
Exact Mass596.32
IUPAC NameN-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC)nc1-2
InChIInChI=1S/C33H40N8O3/c1-7-20-10-9-11-21(8-2)27(20)37-32(43)29-24-14-12-23-19-35-33(38-28(23)30(24)41(5)39-29)36-25-15-13-22(18-26(25)44-6)31(42)34-16-17-40(3)4/h9-11,13,15,18-19H,7-8,12,14,16-17H2,1-6H3,(H,34,42)(H,37,43)(H,35,36,38)
InChIKeyATKPMPVOTNGCIB-UHFFFAOYSA-N
XLogP4.40
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.74
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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1H-Pyrazolo[4,3-h]quinazoline-3-carboxamide, 4,5-dihydro-8-[[2-methoxy-5-(4-methyl-1-piperazinyl)phenyl]amino]-1-methyl-
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Plk1/brd4-IN-1
CID 156775102
1-methyl-8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 24825755
8-(5-(piperazin-1-yl)-2-(trifluoromethoxy)phenylamino)-1-vinyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
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CID 44232697
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 33
CID 44236109
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
CID 22346679

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 44556329) is N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC)nc1-2.
What is the InChIKey of N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is ATKPMPVOTNGCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-7-20-10-9-11-21(8-2)27(20)37-32(43)29-24-14-12-23-19-35-33(38-28(23)30(24)41(5)39-29)36-25-15-13-22(18-26(25)44-6)31(42)34-16-17-40(3)4/h9-11,13,15,18-19H,7-8,12,14,16-17H2,1-6H3,(H,34,42)(H,37,43)(H,35,36,38).
What are the key properties of N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 596.74 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 44556329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).