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

C30H30ClN7O — CID 71498396

IUPAC5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccc(CN3CCN(C)CC3)c2)cc1C(N)=O
InChIInChI=1S/C30H30ClN7O/c1-19-6-9-23(31)15-24(19)28-25(29(32)39)16-26(35-28)27-22(17-34-30(33)36-27)8-7-20-4-3-5-21(14-20)18-38-12-10-37(2)11-13-38/h3-6,9,14-17,35H,10-13,18H2,1-2H3,(H2,32,39)(H2,33,34,36)
InChIKeyNMYQECINFQOFJW-UHFFFAOYSA-N
MW540.07 g/mol
LogP3.93
Rot. Bonds5

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

5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498396) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]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)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71498396
Molecular FormulaC30H30ClN7O
Molecular Weight540.07 g/mol
Exact Mass539.22
IUPAC Name5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2cccc(CN3CCN(C)CC3)c2)cc1C(N)=O
InChIInChI=1S/C30H30ClN7O/c1-19-6-9-23(31)15-24(19)28-25(29(32)39)16-26(35-28)27-22(17-34-30(33)36-27)8-7-20-4-3-5-21(14-20)18-38-12-10-37(2)11-13-38/h3-6,9,14-17,35H,10-13,18H2,1-2H3,(H2,32,39)(H2,33,34,36)
InChIKeyNMYQECINFQOFJW-UHFFFAOYSA-N
XLogP3.93
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.07
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)methyl]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)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498396) is 5-[2-amino-5-[2-[3-[(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-[3-[(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-[3-[(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#Cc2cccc(CN3CCN(C)CC3)c2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is NMYQECINFQOFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O/c1-19-6-9-23(31)15-24(19)28-25(29(32)39)16-26(35-28)27-22(17-34-30(33)36-27)8-7-20-4-3-5-21(14-20)18-38-12-10-37(2)11-13-38/h3-6,9,14-17,35H,10-13,18H2,1-2H3,(H2,32,39)(H2,33,34,36).
What are the key properties of 5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 540.07 g/mol, XLogP of 3.93, 5 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)methyl]phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).