5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide

C33H34ClN7O — CID 90271492

About 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide (PubChem CID 90271492) has the molecular formula C33H34ClN7O and a molecular weight of 580.14 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 90271492
• Molecular Formula: C33H34ClN7O
• Molecular Weight: 580.14 g/mol
• Exact Mass: 579.25
• IUPAC Name: 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(C#Cc2ccc(N3CCC(N4CCCC4)CC3)cc2)c1C(N)=O
• InChI: InChI=1S/C33H34ClN7O/c1-21-4-8-23(34)20-27(21)31-29(32(35)42)26(30(39-31)28-12-15-37-33(36)38-28)11-7-22-5-9-24(10-6-22)41-18-13-25(14-19-41)40-16-2-3-17-40/h4-6,8-10,12,15,20,25,39H,2-3,13-14,16-19H2,1H3,(H2,35,42)(H2,36,37,38)
• InChIKey: DQEVGPLTYXLMTI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.14
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide (CID 90271492) is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(C#Cc2ccc(N3CCC(N4CCCC4)CC3)cc2)c1C(N)=O.

What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?

The InChIKey is DQEVGPLTYXLMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN7O/c1-21-4-8-23(34)20-27(21)31-29(32(35)42)26(30(39-31)28-12-15-37-33(36)38-28)11-7-22-5-9-24(10-6-22)41-18-13-25(14-19-41)40-16-2-3-17-40/h4-6,8-10,12,15,20,25,39H,2-3,13-14,16-19H2,1H3,(H2,35,42)(H2,36,37,38).

What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide has a molecular weight of 580.14 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90271492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).