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

C29H28ClN7O — CID 71498527

IUPAC5-[2-amino-5-[2-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccc(N3CCN(C)CC3)c2)cc1C(N)=O
InChIInChI=1S/C29H28ClN7O/c1-18-6-9-21(30)15-23(18)27-24(28(31)38)16-25(34-27)26-20(17-33-29(32)35-26)8-7-19-4-3-5-22(14-19)37-12-10-36(2)11-13-37/h3-6,9,14-17,34H,10-13H2,1-2H3,(H2,31,38)(H2,32,33,35)
InChIKeyLHPIRYRWMYOYKK-UHFFFAOYSA-N
MW526.04 g/mol
LogP3.93
Rot. Bonds4

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

5-[2-amino-5-[2-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498527) has the molecular formula C29H28ClN7O and a molecular weight of 526.04 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-amino-5-[2-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71498527
Molecular FormulaC29H28ClN7O
Molecular Weight526.04 g/mol
Exact Mass525.20
IUPAC Name5-[2-amino-5-[2-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccc(N3CCN(C)CC3)c2)cc1C(N)=O
InChIInChI=1S/C29H28ClN7O/c1-18-6-9-21(30)15-23(18)27-24(28(31)38)16-25(34-27)26-20(17-33-29(32)35-26)8-7-19-4-3-5-22(14-19)37-12-10-36(2)11-13-37/h3-6,9,14-17,34H,10-13H2,1-2H3,(H2,31,38)(H2,32,33,35)
InChIKeyLHPIRYRWMYOYKK-UHFFFAOYSA-N
XLogP3.93
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[2-[3-(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-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498527) is 5-[2-amino-5-[2-[3-(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-[3-(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-[3-(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#Cc2cccc(N3CCN(C)CC3)c2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[2-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is LHPIRYRWMYOYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O/c1-18-6-9-21(30)15-23(18)27-24(28(31)38)16-25(34-27)26-20(17-33-29(32)35-26)8-7-19-4-3-5-22(14-19)37-12-10-36(2)11-13-37/h3-6,9,14-17,34H,10-13H2,1-2H3,(H2,31,38)(H2,32,33,35).
What are the key properties of 5-[2-amino-5-[2-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[2-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 3.93, 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-[3-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).