N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide

C26H26ClN5O — CID 50829708

About N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide

N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 50829708) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
• PubChem CID: 50829708
• Molecular Formula: C26H26ClN5O
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2nc(N3CCCC3)c3c(C)c(C)n(-c4ccccc4)c3n2)cc1Cl
• InChI: InChI=1S/C26H26ClN5O/c1-16-11-12-19(15-21(16)27)28-26(33)23-29-24(31-13-7-8-14-31)22-17(2)18(3)32(25(22)30-23)20-9-5-4-6-10-20/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H,28,33)
• InChIKey: WMLFIWXCMJEUQN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 50829708) is N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is Cc1ccc(NC(=O)c2nc(N3CCCC3)c3c(C)c(C)n(-c4ccccc4)c3n2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?

The InChIKey is WMLFIWXCMJEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-16-11-12-19(15-21(16)27)28-26(33)23-29-24(31-13-7-8-14-31)22-17(2)18(3)32(25(22)30-23)20-9-5-4-6-10-20/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H,28,33).

What are the key properties of N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?

N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 50829708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).