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

C27H31N7O2 — CID 122452850

IUPACN-[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
SMILESCO[C@@]1(c2ccccc2)NC=C1N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIInChI=1S/C27H31N7O2/c1-32-12-14-33(15-13-32)21-10-8-19(9-11-21)26(35)29-25-22-17-34(18-23(22)30-31-25)24-16-28-27(24,36-2)20-6-4-3-5-7-20/h3-11,16,28H,12-15,17-18H2,1-2H3,(H2,29,30,31,35)/t27-/m1/s1
InChIKeyIKYFMTQCGQOVRQ-HHHXNRCGSA-N
MW485.59 g/mol
LogP2.67
Rot. Bonds6

About 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

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 (PubChem CID 122452850) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID122452850
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[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
SMILESCO[C@@]1(c2ccccc2)NC=C1N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIInChI=1S/C27H31N7O2/c1-32-12-14-33(15-13-32)21-10-8-19(9-11-21)26(35)29-25-22-17-34(18-23(22)30-31-25)24-16-28-27(24,36-2)20-6-4-3-5-7-20/h3-11,16,28H,12-15,17-18H2,1-2H3,(H2,29,30,31,35)/t27-/m1/s1
InChIKeyIKYFMTQCGQOVRQ-HHHXNRCGSA-N
XLogP2.67
TPSA88.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[5-(2-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24752029
4-(4-methylpiperazin-1-yl)-N-[5-(2-naphthalen-1-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 71654818
N-[5-(3-chlorothiophen-2-yl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24751470
N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 11454872
4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 71654881
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
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
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
4-(4-fluoropiperidin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 11167110
N-[5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24748071
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
methyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxylate
CID 68825056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]1(c2ccccc2)NC=C1N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1.
What is the InChIKey of 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?
The InChIKey is IKYFMTQCGQOVRQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-32-12-14-33(15-13-32)21-10-8-19(9-11-21)26(35)29-25-22-17-34(18-23(22)30-31-25)24-16-28-27(24,36-2)20-6-4-3-5-7-20/h3-11,16,28H,12-15,17-18H2,1-2H3,(H2,29,30,31,35)/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.59 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122452850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).