2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

C36H35ClN8O — CID 70795398

IUPAC2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCc1ncc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ncc(Cl)cn7)n(C)c6c5)CCC4)n(C)c3c2)cn1
InChIInChI=1S/C36H35ClN8O/c1-21-38-17-25(18-39-21)23-10-12-28-30(15-23)45(3)35(42-28)36(13-6-14-36)43-34(46)24-9-11-27-29(16-24)44(2)32(31(27)22-7-4-5-8-22)33-40-19-26(37)20-41-33/h9-12,15-20,22H,4-8,13-14H2,1-3H3,(H,43,46)
InChIKeyCNKZWBSDMRTPRB-UHFFFAOYSA-N
MW631.18 g/mol
LogP7.41
Rot. Bonds6

About 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (PubChem CID 70795398) has the molecular formula C36H35ClN8O and a molecular weight of 631.18 g/mol. Its IUPAC name is 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.

Molecular Properties

Compound Name2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
PubChem CID70795398
Molecular FormulaC36H35ClN8O
Molecular Weight631.18 g/mol
Exact Mass630.26
IUPAC Name2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCc1ncc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ncc(Cl)cn7)n(C)c6c5)CCC4)n(C)c3c2)cn1
InChIInChI=1S/C36H35ClN8O/c1-21-38-17-25(18-39-21)23-10-12-28-30(15-23)45(3)35(42-28)36(13-6-14-36)43-34(46)24-9-11-27-29(16-24)44(2)32(31(27)22-7-4-5-8-22)33-40-19-26(37)20-41-33/h9-12,15-20,22H,4-8,13-14H2,1-3H3,(H,43,46)
InChIKeyCNKZWBSDMRTPRB-UHFFFAOYSA-N
XLogP7.41
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.18
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The IUPAC name of 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (CID 70795398) is 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.
What is the SMILES notation for 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The canonical SMILES for 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is Cc1ncc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ncc(Cl)cn7)n(C)c6c5)CCC4)n(C)c3c2)cn1.
What is the InChIKey of 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The InChIKey is CNKZWBSDMRTPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN8O/c1-21-38-17-25(18-39-21)23-10-12-28-30(15-23)45(3)35(42-28)36(13-6-14-36)43-34(46)24-9-11-27-29(16-24)44(2)32(31(27)22-7-4-5-8-22)33-40-19-26(37)20-41-33/h9-12,15-20,22H,4-8,13-14H2,1-3H3,(H,43,46).
What are the key properties of 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide has a molecular weight of 631.18 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is sourced from PubChem (CID 70795398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).