N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide

C27H31N7O2S — CID 137176954

About N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide

N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide (PubChem CID 137176954) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide
• PubChem CID: 137176954
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide
• SMILES: CC1CN(Cc2ccc(C(=O)Nc3cscc3N)cc2)CC1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
• InChI: InChI=1S/C27H31N7O2S/c1-16-11-33(12-17-6-8-18(9-7-17)26(35)30-23-15-37-14-22(23)28)13-21(16)24-31-25-20(27(36)32-24)10-29-34(25)19-4-2-3-5-19/h6-10,14-16,19,21H,2-5,11-13,28H2,1H3,(H,30,35)(H,31,32,36)
• InChIKey: PJZALBRLJNTVAH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 121.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide?

The IUPAC name of N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide (CID 137176954) is N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide.

What is the SMILES notation for N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide?

The canonical SMILES for N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide is CC1CN(Cc2ccc(C(=O)Nc3cscc3N)cc2)CC1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1.

What is the InChIKey of N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide?

The InChIKey is PJZALBRLJNTVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-16-11-33(12-17-6-8-18(9-7-17)26(35)30-23-15-37-14-22(23)28)13-21(16)24-31-25-20(27(36)32-24)10-29-34(25)19-4-2-3-5-19/h6-10,14-16,19,21H,2-5,11-13,28H2,1H3,(H,30,35)(H,31,32,36).

What are the key properties of N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide?

N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide has a molecular weight of 517.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 137176954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).