(2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

C25H25Cl2N7O2 — CID 59796647

About (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59796647) has the molecular formula C25H25Cl2N7O2 and a molecular weight of 526.43 g/mol. Its IUPAC name is (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 59796647
• Molecular Formula: C25H25Cl2N7O2
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.14
• IUPAC Name: (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: CC(Nc1ncnc2cc(C(=O)N3CCC[C@H]3C(=O)N(C)C)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C25H25Cl2N7O2/c1-13(22-31-18-7-6-14(26)9-20(18)32-22)30-23-16-10-17(27)15(11-19(16)28-12-29-23)24(35)34-8-4-5-21(34)25(36)33(2)3/h6-7,9-13,21H,4-5,8H2,1-3H3,(H,31,32)(H,28,29,30)/t13?,21-/m0/s1
• InChIKey: CRFQMIDHTYKWOA-KCSFHACMSA-N
• XLogP: 4.68
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 59796647) is (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is CC(Nc1ncnc2cc(C(=O)N3CCC[C@H]3C(=O)N(C)C)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is CRFQMIDHTYKWOA-KCSFHACMSA-N. The full InChI is InChI=1S/C25H25Cl2N7O2/c1-13(22-31-18-7-6-14(26)9-20(18)32-22)30-23-16-10-17(27)15(11-19(16)28-12-29-23)24(35)34-8-4-5-21(34)25(36)33(2)3/h6-7,9-13,21H,4-5,8H2,1-3H3,(H,31,32)(H,28,29,30)/t13?,21-/m0/s1.

What are the key properties of (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?

(2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazoline-7-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59796647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).