[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone

C26H29Cl2N7O — CID 59796626

About [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone

[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone (PubChem CID 59796626) has the molecular formula C26H29Cl2N7O and a molecular weight of 526.47 g/mol. Its IUPAC name is [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
• PubChem CID: 59796626
• Molecular Formula: C26H29Cl2N7O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 525.18
• IUPAC Name: [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
• SMILES: CC(Nc1ncnc2cc(C(=O)N3CCC(CN(C)C)CC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C26H29Cl2N7O/c1-15(24-32-21-5-4-17(27)10-23(21)33-24)31-25-19-11-20(28)18(12-22(19)29-14-30-25)26(36)35-8-6-16(7-9-35)13-34(2)3/h4-5,10-12,14-16H,6-9,13H2,1-3H3,(H,32,33)(H,29,30,31)
• InChIKey: HRYWQKLMCJFDPJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone (CID 59796626) is [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone.

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

The canonical SMILES for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone is CC(Nc1ncnc2cc(C(=O)N3CCC(CN(C)C)CC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

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

The InChIKey is HRYWQKLMCJFDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N7O/c1-15(24-32-21-5-4-17(27)10-23(21)33-24)31-25-19-11-20(28)18(12-22(19)29-14-30-25)26(36)35-8-6-16(7-9-35)13-34(2)3/h4-5,10-12,14-16H,6-9,13H2,1-3H3,(H,32,33)(H,29,30,31).

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

[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 526.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59796626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).