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

C55H48Cl2N12O3 — CID 158911322

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

5-[2-amino-5-[2-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 158911322) has the molecular formula C55H48Cl2N12O3 and a molecular weight of 995.98 g/mol. Its IUPAC name is 5-[2-amino-5-[2-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(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-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 158911322
• Molecular Formula: C55H48Cl2N12O3
• Molecular Weight: 995.98 g/mol
• Exact Mass: 994.33
• IUPAC Name: 5-[2-amino-5-[2-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(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#Cc2ccc(C=O)cc2)cc1C(N)=O.Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(CN3CCN(C)CC3)cc2)cc1C(N)=O
• InChI: InChI=1S/C30H30ClN7O.C25H18ClN5O2/c1-19-3-10-23(31)15-24(19)28-25(29(32)39)16-26(35-28)27-22(17-34-30(33)36-27)9-8-20-4-6-21(7-5-20)18-38-13-11-37(2)12-14-38;1-14-2-9-18(26)10-19(14)23-20(24(27)33)11-21(30-23)22-17(12-29-25(28)31-22)8-7-15-3-5-16(13-32)6-4-15/h3-7,10,15-17,35H,11-14,18H2,1-2H3,(H2,32,39)(H2,33,34,36);2-6,9-13,30H,1H3,(H2,27,33)(H2,28,29,31)
• InChIKey: JGRNDGPOCKOZIC-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 244.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	995.98
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[2-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(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-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 158911322) is 5-[2-amino-5-[2-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(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-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(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-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(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#Cc2ccc(C=O)cc2)cc1C(N)=O.Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(CN3CCN(C)CC3)cc2)cc1C(N)=O.

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

The InChIKey is JGRNDGPOCKOZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O.C25H18ClN5O2/c1-19-3-10-23(31)15-24(19)28-25(29(32)39)16-26(35-28)27-22(17-34-30(33)36-27)9-8-20-4-6-21(7-5-20)18-38-13-11-37(2)12-14-38;1-14-2-9-18(26)10-19(14)23-20(24(27)33)11-21(30-23)22-17(12-29-25(28)31-22)8-7-15-3-5-16(13-32)6-4-15/h3-7,10,15-17,35H,11-14,18H2,1-2H3,(H2,32,39)(H2,33,34,36);2-6,9-13,30H,1H3,(H2,27,33)(H2,28,29,31).

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

5-[2-amino-5-[2-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 995.98 g/mol, XLogP of 7.92, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[2-(4-formylphenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-[2-amino-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 158911322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).