[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone

C31H37Cl2N7O — CID 68934102

About [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone

[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 68934102) has the molecular formula C31H37Cl2N7O and a molecular weight of 594.59 g/mol. Its IUPAC name is [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 68934102
• Molecular Formula: C31H37Cl2N7O
• Molecular Weight: 594.59 g/mol
• Exact Mass: 593.24
• IUPAC Name: [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone
• SMILES: C[C@@H](Nc1ncnc2cc(C(=O)N3CCCC[C@@H]3CN(C)C3CCCCC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C31H37Cl2N7O/c1-19(29-37-26-12-11-20(32)14-28(26)38-29)36-30-24-15-25(33)23(16-27(24)34-18-35-30)31(41)40-13-7-6-10-22(40)17-39(2)21-8-4-3-5-9-21/h11-12,14-16,18-19,21-22H,3-10,13,17H2,1-2H3,(H,37,38)(H,34,35,36)/t19-,22-/m1/s1
• InChIKey: BTSREWMVYPPMNA-DENIHFKCSA-N
• XLogP: 7.25
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone?

The IUPAC name of [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone (CID 68934102) is [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone is C[C@@H](Nc1ncnc2cc(C(=O)N3CCCC[C@@H]3CN(C)C3CCCCC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone?

The InChIKey is BTSREWMVYPPMNA-DENIHFKCSA-N. The full InChI is InChI=1S/C31H37Cl2N7O/c1-19(29-37-26-12-11-20(32)14-28(26)38-29)36-30-24-15-25(33)23(16-27(24)34-18-35-30)31(41)40-13-7-6-10-22(40)17-39(2)21-8-4-3-5-9-21/h11-12,14-16,18-19,21-22H,3-10,13,17H2,1-2H3,(H,37,38)(H,34,35,36)/t19-,22-/m1/s1.

What are the key properties of [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone?

[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 594.59 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2R)-2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68934102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).