N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C27H32N6O2 — CID 71654880

IUPACN-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(C)c(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)c1
InChIInChI=1S/C27H32N6O2/c1-18-4-5-19(2)21(14-18)15-25(34)33-16-23-24(17-33)29-30-26(23)28-27(35)20-6-8-22(9-7-20)32-12-10-31(3)11-13-32/h4-9,14H,10-13,15-17H2,1-3H3,(H2,28,29,30,35)
InChIKeyFAHNWDHVWRHFQB-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.12
Rot. Bonds5

About N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 71654880) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID71654880
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC NameN-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(C)c(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)c1
InChIInChI=1S/C27H32N6O2/c1-18-4-5-19(2)21(14-18)15-25(34)33-16-23-24(17-33)29-30-26(23)28-27(35)20-6-8-22(9-7-20)32-12-10-31(3)11-13-32/h4-9,14H,10-13,15-17H2,1-3H3,(H2,28,29,30,35)
InChIKeyFAHNWDHVWRHFQB-UHFFFAOYSA-N
XLogP3.12
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 71654880) is N-[5-[2-(2,5-dimethylphenyl)acetyl]-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-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is Cc1ccc(C)c(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)c1.
What is the InChIKey of N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is FAHNWDHVWRHFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-4-5-19(2)21(14-18)15-25(34)33-16-23-24(17-33)29-30-26(23)28-27(35)20-6-8-22(9-7-20)32-12-10-31(3)11-13-32/h4-9,14H,10-13,15-17H2,1-3H3,(H2,28,29,30,35).
What are the key properties of N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 472.59 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,5-dimethylphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 71654880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).