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

C24H29N7O2S — CID 71717734

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

N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 71717734) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 71717734
• Molecular Formula: C24H29N7O2S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.21
• IUPAC Name: N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: Cc1nc(C)c(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)s1
• InChI: InChI=1S/C24H29N7O2S/c1-15-21(34-16(2)25-15)12-22(32)31-13-19-20(14-31)27-28-23(19)26-24(33)17-4-6-18(7-5-17)30-10-8-29(3)9-11-30/h4-7H,8-14H2,1-3H3,(H2,26,27,28,33)
• InChIKey: IZFQKQWHEFPQRG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 71717734) is N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is Cc1nc(C)c(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)s1.

What is the InChIKey of N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is IZFQKQWHEFPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-15-21(34-16(2)25-15)12-22(32)31-13-19-20(14-31)27-28-23(19)26-24(33)17-4-6-18(7-5-17)30-10-8-29(3)9-11-30/h4-7H,8-14H2,1-3H3,(H2,26,27,28,33).

What are the key properties of N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 479.61 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 71717734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).