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

C29H27ClFN7O — CID 71240206

IUPAC5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(C#Cc2ccc(N3CCN(C)CC3)cc2F)c1C(N)=O
InChIInChI=1S/C29H27ClFN7O/c1-17-3-6-19(30)15-22(17)27-25(28(32)39)21(26(36-27)24-9-10-34-29(33)35-24)8-5-18-4-7-20(16-23(18)31)38-13-11-37(2)12-14-38/h3-4,6-7,9-10,15-16,36H,11-14H2,1-2H3,(H2,32,39)(H2,33,34,35)
InChIKeyCKBXKKSPQLNPSU-UHFFFAOYSA-N
MW544.03 g/mol
LogP4.07
Rot. Bonds4

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

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide (PubChem CID 71240206) has the molecular formula C29H27ClFN7O and a molecular weight of 544.03 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
PubChem CID71240206
Molecular FormulaC29H27ClFN7O
Molecular Weight544.03 g/mol
Exact Mass543.19
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(C#Cc2ccc(N3CCN(C)CC3)cc2F)c1C(N)=O
InChIInChI=1S/C29H27ClFN7O/c1-17-3-6-19(30)15-22(17)27-25(28(32)39)21(26(36-27)24-9-10-34-29(33)35-24)8-5-18-4-7-20(16-23(18)31)38-13-11-37(2)12-14-38/h3-4,6-7,9-10,15-16,36H,11-14H2,1-2H3,(H2,32,39)(H2,33,34,35)
InChIKeyCKBXKKSPQLNPSU-UHFFFAOYSA-N
XLogP4.07
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.03
LogP ≤ 54.07
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-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide (CID 71240206) is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(C#Cc2ccc(N3CCN(C)CC3)cc2F)c1C(N)=O.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?
The InChIKey is CKBXKKSPQLNPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O/c1-17-3-6-19(30)15-22(17)27-25(28(32)39)21(26(36-27)24-9-10-34-29(33)35-24)8-5-18-4-7-20(16-23(18)31)38-13-11-37(2)12-14-38/h3-4,6-7,9-10,15-16,36H,11-14H2,1-2H3,(H2,32,39)(H2,33,34,35).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide?
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide has a molecular weight of 544.03 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71240206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).