[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C24H24Cl2N6O2 — CID 59796571

About [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 59796571) has the molecular formula C24H24Cl2N6O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59796571
• Molecular Formula: C24H24Cl2N6O2
• Molecular Weight: 499.40 g/mol
• Exact Mass: 498.13
• IUPAC Name: [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
• SMILES: COC[C@H]1CCCN1C(=O)c1cc2ncnc(NC(C)c3nc4ccc(Cl)cc4[nH]3)c2cc1Cl
• InChI: InChI=1S/C24H24Cl2N6O2/c1-13(22-30-19-6-5-14(25)8-21(19)31-22)29-23-17-9-18(26)16(10-20(17)27-12-28-23)24(33)32-7-3-4-15(32)11-34-2/h5-6,8-10,12-13,15H,3-4,7,11H2,1-2H3,(H,30,31)(H,27,28,29)/t13?,15-/m1/s1
• InChIKey: VOWPHJWLIAKKJF-AWKYBWMHSA-N
• XLogP: 5.24
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	5.24
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]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 59796571) is [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@H]1CCCN1C(=O)c1cc2ncnc(NC(C)c3nc4ccc(Cl)cc4[nH]3)c2cc1Cl.

What is the InChIKey of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?

The InChIKey is VOWPHJWLIAKKJF-AWKYBWMHSA-N. The full InChI is InChI=1S/C24H24Cl2N6O2/c1-13(22-30-19-6-5-14(25)8-21(19)31-22)29-23-17-9-18(26)16(10-20(17)27-12-28-23)24(33)32-7-3-4-15(32)11-34-2/h5-6,8-10,12-13,15H,3-4,7,11H2,1-2H3,(H,30,31)(H,27,28,29)/t13?,15-/m1/s1.

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

[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 499.40 g/mol, XLogP of 5.24, 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]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59796571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).