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

C30H29ClN6O — CID 90271301

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

2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (PubChem CID 90271301) has the molecular formula C30H29ClN6O and a molecular weight of 525.06 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
• PubChem CID: 90271301
• Molecular Formula: C30H29ClN6O
• Molecular Weight: 525.06 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1
• InChI: InChI=1S/C30H29ClN6O/c1-19-4-9-23(31)16-25(19)29-26(30(32)38)17-27(35-29)28-22(18-33-20(2)34-28)8-5-21-6-10-24(11-7-21)37-14-12-36(3)13-15-37/h4,6-7,9-11,16-18,35H,12-15H2,1-3H3,(H2,32,38)
• InChIKey: FBZIYCWGEYMDDE-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 91.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.06
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (CID 90271301) is 2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is Cc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1.

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

The InChIKey is FBZIYCWGEYMDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O/c1-19-4-9-23(31)16-25(19)29-26(30(32)38)17-27(35-29)28-22(18-33-20(2)34-28)8-5-21-6-10-24(11-7-21)37-14-12-36(3)13-15-37/h4,6-7,9-11,16-18,35H,12-15H2,1-3H3,(H2,32,38).

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

2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 525.06 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methylphenyl)-5-[2-methyl-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90271301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).