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

C27H28ClN7O — CID 118712813

IUPAC2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1C(N)=O
InChIInChI=1S/C27H28ClN7O/c1-17-3-4-18(28)15-21(17)25-22(26(29)36)16-24(32-25)23-9-10-30-27(33-23)31-19-5-7-20(8-6-19)35-13-11-34(2)12-14-35/h3-10,15-16,32H,11-14H2,1-2H3,(H2,29,36)(H,30,31,33)
InChIKeyRZBOHPWHBKCYMV-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.69
Rot. Bonds6

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

2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (PubChem CID 118712813) has the molecular formula C27H28ClN7O and a molecular weight of 502.02 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
PubChem CID118712813
Molecular FormulaC27H28ClN7O
Molecular Weight502.02 g/mol
Exact Mass501.20
IUPAC Name2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1C(N)=O
InChIInChI=1S/C27H28ClN7O/c1-17-3-4-18(28)15-21(17)25-22(26(29)36)16-24(32-25)23-9-10-30-27(33-23)31-19-5-7-20(8-6-19)35-13-11-34(2)12-14-35/h3-10,15-16,32H,11-14H2,1-2H3,(H2,29,36)(H,30,31,33)
InChIKeyRZBOHPWHBKCYMV-UHFFFAOYSA-N
XLogP4.69
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (CID 118712813) is 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1C(N)=O.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is RZBOHPWHBKCYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O/c1-17-3-4-18(28)15-21(17)25-22(26(29)36)16-24(32-25)23-9-10-30-27(33-23)31-19-5-7-20(8-6-19)35-13-11-34(2)12-14-35/h3-10,15-16,32H,11-14H2,1-2H3,(H2,29,36)(H,30,31,33).
What are the key properties of 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 502.02 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118712813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).