5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

C23H17ClN6O — CID 71498547

IUPAC5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccnc2)cc1C(N)=O
InChIInChI=1S/C23H17ClN6O/c1-13-4-7-16(24)9-17(13)21-18(22(25)31)10-19(29-21)20-15(12-28-23(26)30-20)6-5-14-3-2-8-27-11-14/h2-4,7-12,29H,1H3,(H2,25,31)(H2,26,28,30)
InChIKeyOCXRCFLPLNWLLS-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.58
Rot. Bonds3

About 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498547) has the molecular formula C23H17ClN6O and a molecular weight of 428.88 g/mol. Its IUPAC name is 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71498547
Molecular FormulaC23H17ClN6O
Molecular Weight428.88 g/mol
Exact Mass428.12
IUPAC Name5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccnc2)cc1C(N)=O
InChIInChI=1S/C23H17ClN6O/c1-13-4-7-16(24)9-17(13)21-18(22(25)31)10-19(29-21)20-15(12-28-23(26)30-20)6-5-14-3-2-8-27-11-14/h2-4,7-12,29H,1H3,(H2,25,31)(H2,26,28,30)
InChIKeyOCXRCFLPLNWLLS-UHFFFAOYSA-N
XLogP3.58
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498547) is 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccnc2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is OCXRCFLPLNWLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O/c1-13-4-7-16(24)9-17(13)21-18(22(25)31)10-19(29-21)20-15(12-28-23(26)30-20)6-5-14-3-2-8-27-11-14/h2-4,7-12,29H,1H3,(H2,25,31)(H2,26,28,30).
What are the key properties of 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).