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

C29H27ClFN7O — CID 71498504

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

5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498504) has the molecular formula C29H27ClFN7O and a molecular weight of 544.03 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 71498504
• Molecular Formula: C29H27ClFN7O
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.19
• IUPAC Name: 5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2F)cc1C(N)=O
• InChI: InChI=1S/C29H27ClFN7O/c1-17-3-7-20(30)13-22(17)27-23(28(32)39)15-25(35-27)26-19(16-34-29(33)36-26)5-4-18-6-8-21(14-24(18)31)38-11-9-37(2)10-12-38/h3,6-8,13-16,35H,9-12H2,1-2H3,(H2,32,39)(H2,33,34,36)
• InChIKey: ZGCDOHJSVFCRQK-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-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498504) is 5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2F)cc1C(N)=O.

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

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

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

5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-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-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).