N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide

C33H35N7O2S — CID 137184090

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide (PubChem CID 137184090) has the molecular formula C33H35N7O2S and a molecular weight of 593.76 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-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-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide
• PubChem CID: 137184090
• Molecular Formula: C33H35N7O2S
• Molecular Weight: 593.76 g/mol
• Exact Mass: 593.26
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-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)Nc3cc(-c4cccs4)ccc3N)cc2)CC1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
• InChI: InChI=1S/C33H35N7O2S/c1-20-17-39(19-26(20)30-37-31-25(33(42)38-30)16-35-40(31)24-5-2-3-6-24)18-21-8-10-22(11-9-21)32(41)36-28-15-23(12-13-27(28)34)29-7-4-14-43-29/h4,7-16,20,24,26H,2-3,5-6,17-19,34H2,1H3,(H,36,41)(H,37,38,42)
• InChIKey: NQPSWIQDXDDSRV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 121.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-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-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide (CID 137184090) is N-(2-amino-5-thiophen-2-ylphenyl)-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-(2-amino-5-thiophen-2-ylphenyl)-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-(2-amino-5-thiophen-2-ylphenyl)-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)Nc3cc(-c4cccs4)ccc3N)cc2)CC1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide?

The InChIKey is NQPSWIQDXDDSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2S/c1-20-17-39(19-26(20)30-37-31-25(33(42)38-30)16-35-40(31)24-5-2-3-6-24)18-21-8-10-22(11-9-21)32(41)36-28-15-23(12-13-27(28)34)29-7-4-14-43-29/h4,7-16,20,24,26H,2-3,5-6,17-19,34H2,1H3,(H,36,41)(H,37,38,42).

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide?

N-(2-amino-5-thiophen-2-ylphenyl)-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 593.76 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-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 137184090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).