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

C30H30ClN7O — CID 71498396

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

5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498396) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 71498396
• Molecular Formula: C30H30ClN7O
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.22
• IUPAC Name: 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccc(CN3CCN(C)CC3)c2)cc1C(N)=O
• InChI: InChI=1S/C30H30ClN7O/c1-19-6-9-23(31)15-24(19)28-25(29(32)39)16-26(35-28)27-22(17-34-30(33)36-27)8-7-20-4-3-5-21(14-20)18-38-12-10-37(2)11-13-38/h3-6,9,14-17,35H,10-13,18H2,1-2H3,(H2,32,39)(H2,33,34,36)
• InChIKey: NMYQECINFQOFJW-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 117.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	3.93
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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498396) is 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccc(CN3CCN(C)CC3)c2)cc1C(N)=O.

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

The InChIKey is NMYQECINFQOFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O/c1-19-6-9-23(31)15-24(19)28-25(29(32)39)16-26(35-28)27-22(17-34-30(33)36-27)8-7-20-4-3-5-21(14-20)18-38-12-10-37(2)11-13-38/h3-6,9,14-17,35H,10-13,18H2,1-2H3,(H2,32,39)(H2,33,34,36).

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

5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 540.07 g/mol, XLogP of 3.93, 5 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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).