N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C27H33N7O3 — CID 24947511

IUPACN-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCOc1ccccc1NC(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2C1(C)C
InChIInChI=1S/C27H33N7O3/c1-27(2)23-20(17-34(27)26(36)28-21-7-5-6-8-22(21)37-4)24(31-30-23)29-25(35)18-9-11-19(12-10-18)33-15-13-32(3)14-16-33/h5-12H,13-17H2,1-4H3,(H,28,36)(H2,29,30,31,35)
InChIKeyDPMGJDYNGRSUJF-UHFFFAOYSA-N
MW503.61 g/mol
LogP3.71
Rot. Bonds5

About N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 24947511) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID24947511
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC NameN-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCOc1ccccc1NC(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2C1(C)C
InChIInChI=1S/C27H33N7O3/c1-27(2)23-20(17-34(27)26(36)28-21-7-5-6-8-22(21)37-4)24(31-30-23)29-25(35)18-9-11-19(12-10-18)33-15-13-32(3)14-16-33/h5-12H,13-17H2,1-4H3,(H,28,36)(H2,29,30,31,35)
InChIKeyDPMGJDYNGRSUJF-UHFFFAOYSA-N
XLogP3.71
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947700
6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947513
N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24946084
N-[5-[2-(2,3-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24946777
N-(2,6-dichlorophenyl)-3-[[2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24946264
4-N-[5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide
CID 24948453
1-N-[5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 24948455
(1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941820
N-[6,6-dimethyl-5-(piperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
CID 10407738
[5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate
CID 87534237
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747
N-[5-[(2R)-2-methoxy-2-phenyl-1H-azet-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 122452850

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 24947511) is N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is COc1ccccc1NC(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2C1(C)C.
What is the InChIKey of N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is DPMGJDYNGRSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-27(2)23-20(17-34(27)26(36)28-21-7-5-6-8-22(21)37-4)24(31-30-23)29-25(35)18-9-11-19(12-10-18)33-15-13-32(3)14-16-33/h5-12H,13-17H2,1-4H3,(H,28,36)(H2,29,30,31,35).
What are the key properties of N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 24947511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).