(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one

C29H35F2N5O3S — CID 69033964

About (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one

(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one (PubChem CID 69033964) has the molecular formula C29H35F2N5O3S and a molecular weight of 571.69 g/mol. Its IUPAC name is (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one
• PubChem CID: 69033964
• Molecular Formula: C29H35F2N5O3S
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.24
• IUPAC Name: (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4cc(F)c(F)cc34)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H35F2N5O3S/c1-18(2)35(3)20-9-10-27(19(13-20)16-40(38,39)21-7-5-4-6-8-21)36-12-11-25(29(36)37)34-28-22-14-23(30)24(31)15-26(22)32-17-33-28/h4-8,14-15,17-20,25,27H,9-13,16H2,1-3H3,(H,32,33,34)/t19-,20-,25+,27+/m1/s1
• InChIKey: YUJRTGKRAPTUPV-VOHGBHJJSA-N
• XLogP: 4.27
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one?

The IUPAC name of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one (CID 69033964) is (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one.

What is the SMILES notation for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one?

The canonical SMILES for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4cc(F)c(F)cc34)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one?

The InChIKey is YUJRTGKRAPTUPV-VOHGBHJJSA-N. The full InChI is InChI=1S/C29H35F2N5O3S/c1-18(2)35(3)20-9-10-27(19(13-20)16-40(38,39)21-7-5-4-6-8-21)36-12-11-25(29(36)37)34-28-22-14-23(30)24(31)15-26(22)32-17-33-28/h4-8,14-15,17-20,25,27H,9-13,16H2,1-3H3,(H,32,33,34)/t19-,20-,25+,27+/m1/s1.

What are the key properties of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one?

(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 571.69 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 69033964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).