[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone

C25H27Cl2N7O3S — CID 59796721

About [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone

[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone (PubChem CID 59796721) has the molecular formula C25H27Cl2N7O3S and a molecular weight of 576.51 g/mol. Its IUPAC name is [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone
• PubChem CID: 59796721
• Molecular Formula: C25H27Cl2N7O3S
• Molecular Weight: 576.51 g/mol
• Exact Mass: 575.13
• IUPAC Name: [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone
• SMILES: CS(=O)(=O)CC[C@H](Nc1ncnc2cc(C(=O)N3CCC[C@@H]3CN)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C25H27Cl2N7O3S/c1-38(36,37)8-6-20(24-31-19-5-4-14(26)9-22(19)33-24)32-23-17-10-18(27)16(11-21(17)29-13-30-23)25(35)34-7-2-3-15(34)12-28/h4-5,9-11,13,15,20H,2-3,6-8,12,28H2,1H3,(H,31,33)(H,29,30,32)/t15-,20+/m1/s1
• InChIKey: HPHBHDUSVYOGTD-QRWLVFNGSA-N
• XLogP: 3.96
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone?

The IUPAC name of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone (CID 59796721) is [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone.

What is the SMILES notation for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone?

The canonical SMILES for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone is CS(=O)(=O)CC[C@H](Nc1ncnc2cc(C(=O)N3CCC[C@@H]3CN)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone?

The InChIKey is HPHBHDUSVYOGTD-QRWLVFNGSA-N. The full InChI is InChI=1S/C25H27Cl2N7O3S/c1-38(36,37)8-6-20(24-31-19-5-4-14(26)9-22(19)33-24)32-23-17-10-18(27)16(11-21(17)29-13-30-23)25(35)34-7-2-3-15(34)12-28/h4-5,9-11,13,15,20H,2-3,6-8,12,28H2,1H3,(H,31,33)(H,29,30,32)/t15-,20+/m1/s1.

What are the key properties of [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone?

[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone has a molecular weight of 576.51 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[6-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfonylpropyl]amino]quinazolin-7-yl]methanone is sourced from PubChem (CID 59796721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).