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

C30H28ClN7O2 — CID 71239593

IUPAC5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C30H28ClN7O2/c1-18-3-10-22(31)15-23(18)27-24(28(32)39)16-25(35-27)26-21(17-34-30(33)36-26)9-6-19-4-7-20(8-5-19)29(40)38-13-11-37(2)12-14-38/h3-5,7-8,10,15-17,35H,11-14H2,1-2H3,(H2,32,39)(H2,33,34,36)
InChIKeyCCIYWQFXOGSMKI-UHFFFAOYSA-N
MW554.05 g/mol
LogP3.57
Rot. Bonds4

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

5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71239593) has the molecular formula C30H28ClN7O2 and a molecular weight of 554.05 g/mol. Its IUPAC name is 5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71239593
Molecular FormulaC30H28ClN7O2
Molecular Weight554.05 g/mol
Exact Mass553.20
IUPAC Name5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C30H28ClN7O2/c1-18-3-10-22(31)15-23(18)27-24(28(32)39)16-25(35-27)26-21(17-34-30(33)36-26)9-6-19-4-7-20(8-5-19)29(40)38-13-11-37(2)12-14-38/h3-5,7-8,10,15-17,35H,11-14H2,1-2H3,(H2,32,39)(H2,33,34,36)
InChIKeyCCIYWQFXOGSMKI-UHFFFAOYSA-N
XLogP3.57
TPSA134.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 53.57
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-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71239593) is 5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)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)N3CCN(C)CC3)cc2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is CCIYWQFXOGSMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2/c1-18-3-10-22(31)15-23(18)27-24(28(32)39)16-25(35-27)26-21(17-34-30(33)36-26)9-6-19-4-7-20(8-5-19)29(40)38-13-11-37(2)12-14-38/h3-5,7-8,10,15-17,35H,11-14H2,1-2H3,(H2,32,39)(H2,33,34,36).
What are the key properties of 5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 554.05 g/mol, XLogP of 3.57, 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-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71239593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).