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

C29H27ClFN7O — CID 71498742

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

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide (PubChem CID 71498742) has the molecular formula C29H27ClFN7O and a molecular weight of 544.03 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 71498742
• Molecular Formula: C29H27ClFN7O
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.19
• IUPAC Name: 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(C#Cc2cc(N3CCN(C)CC3)ccc2F)c1C(N)=O
• InChI: InChI=1S/C29H27ClFN7O/c1-17-3-5-19(30)16-22(17)27-25(28(32)39)21(26(36-27)24-9-10-34-29(33)35-24)7-4-18-15-20(6-8-23(18)31)38-13-11-37(2)12-14-38/h3,5-6,8-10,15-16,36H,11-14H2,1-2H3,(H2,32,39)(H2,33,34,35)
• InChIKey: GMPBJTZHXMHHRS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 117.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	4.07
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-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide (CID 71498742) is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-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-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(C#Cc2cc(N3CCN(C)CC3)ccc2F)c1C(N)=O.

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

The InChIKey is GMPBJTZHXMHHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O/c1-17-3-5-19(30)16-22(17)27-25(28(32)39)21(26(36-27)24-9-10-34-29(33)35-24)7-4-18-15-20(6-8-23(18)31)38-13-11-37(2)12-14-38/h3,5-6,8-10,15-16,36H,11-14H2,1-2H3,(H2,32,39)(H2,33,34,35).

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

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide has a molecular weight of 544.03 g/mol, XLogP of 4.07, 4 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-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).