1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide

C31H30ClN7O3S — CID 59674202

About 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide

1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 59674202) has the molecular formula C31H30ClN7O3S and a molecular weight of 616.15 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 59674202
• Molecular Formula: C31H30ClN7O3S
• Molecular Weight: 616.15 g/mol
• Exact Mass: 615.18
• IUPAC Name: 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CN(c1ccc2c(c1)nc(NC(=O)C1(c3ccc(Cl)cc3)CC1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
• InChI: InChI=1S/C31H30ClN7O3S/c1-38(27-14-17-33-29(36-27)34-23-10-4-20(5-11-23)19-43(3,41)42)24-12-13-26-25(18-24)35-30(39(26)2)37-28(40)31(15-16-31)21-6-8-22(32)9-7-21/h4-14,17-18H,15-16,19H2,1-3H3,(H,33,34,36)(H,35,37,40)
• InChIKey: GFNYEDQYOIUQJD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.15
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide (CID 59674202) is 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide is CN(c1ccc2c(c1)nc(NC(=O)C1(c3ccc(Cl)cc3)CC1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is GFNYEDQYOIUQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O3S/c1-38(27-14-17-33-29(36-27)34-23-10-4-20(5-11-23)19-43(3,41)42)24-12-13-26-25(18-24)35-30(39(26)2)37-28(40)31(15-16-31)21-6-8-22(32)9-7-21/h4-14,17-18H,15-16,19H2,1-3H3,(H,33,34,36)(H,35,37,40).

What are the key properties of 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide?

1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 616.15 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59674202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).