(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one

C24H34ClN5O3S — CID 68767235

About (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one

(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one (PubChem CID 68767235) has the molecular formula C24H34ClN5O3S and a molecular weight of 508.09 g/mol. Its IUPAC name is (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one
• PubChem CID: 68767235
• Molecular Formula: C24H34ClN5O3S
• Molecular Weight: 508.09 g/mol
• Exact Mass: 507.21
• IUPAC Name: (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(Cl)cc34)C2=O)[C@@H](CS(C)(=O)=O)C1
• InChI: InChI=1S/C24H34ClN5O3S/c1-15(2)29(3)18-6-8-22(16(11-18)13-34(4,32)33)30-10-9-21(24(30)31)28-23-19-12-17(25)5-7-20(19)26-14-27-23/h5,7,12,14-16,18,21-22H,6,8-11,13H2,1-4H3,(H,26,27,28)/t16-,18-,21+,22+/m1/s1
• InChIKey: ADFQYWQOGVHSME-IIPCHUTBSA-N
• XLogP: 3.22
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.09
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one?

The IUPAC name of (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one (CID 68767235) is (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one.

What is the SMILES notation for (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one?

The canonical SMILES for (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(Cl)cc34)C2=O)[C@@H](CS(C)(=O)=O)C1.

What is the InChIKey of (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one?

The InChIKey is ADFQYWQOGVHSME-IIPCHUTBSA-N. The full InChI is InChI=1S/C24H34ClN5O3S/c1-15(2)29(3)18-6-8-22(16(11-18)13-34(4,32)33)30-10-9-21(24(30)31)28-23-19-12-17(25)5-7-20(19)26-14-27-23/h5,7,12,14-16,18,21-22H,6,8-11,13H2,1-4H3,(H,26,27,28)/t16-,18-,21+,22+/m1/s1.

What are the key properties of (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one?

(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one has a molecular weight of 508.09 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68767235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).