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

C29H36FN5O3S — CID 69033864

IUPAC(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(F)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C29H36FN5O3S/c1-19(2)34(3)22-10-12-27(20(15-22)17-39(37,38)23-7-5-4-6-8-23)35-14-13-26(29(35)36)33-28-24-16-21(30)9-11-25(24)31-18-32-28/h4-9,11,16,18-20,22,26-27H,10,12-15,17H2,1-3H3,(H,31,32,33)/t20-,22+,26-,27-/m0/s1
InChIKeyCTCOBENMZAPRGR-DRTLDKAOSA-N
MW553.70 g/mol
LogP4.13
Rot. Bonds8

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

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one (PubChem CID 69033864) has the molecular formula C29H36FN5O3S and a molecular weight of 553.70 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one
PubChem CID69033864
Molecular FormulaC29H36FN5O3S
Molecular Weight553.70 g/mol
Exact Mass553.25
IUPAC Name(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(F)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C29H36FN5O3S/c1-19(2)34(3)22-10-12-27(20(15-22)17-39(37,38)23-7-5-4-6-8-23)35-14-13-26(29(35)36)33-28-24-16-21(30)9-11-25(24)31-18-32-28/h4-9,11,16,18-20,22,26-27H,10,12-15,17H2,1-3H3,(H,31,32,33)/t20-,22+,26-,27-/m0/s1
InChIKeyCTCOBENMZAPRGR-DRTLDKAOSA-N
XLogP4.13
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one (CID 69033864) is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(F)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is CTCOBENMZAPRGR-DRTLDKAOSA-N. The full InChI is InChI=1S/C29H36FN5O3S/c1-19(2)34(3)22-10-12-27(20(15-22)17-39(37,38)23-7-5-4-6-8-23)35-14-13-26(29(35)36)33-28-24-16-21(30)9-11-25(24)31-18-32-28/h4-9,11,16,18-20,22,26-27H,10,12-15,17H2,1-3H3,(H,31,32,33)/t20-,22+,26-,27-/m0/s1.
What are the key properties of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one?
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 553.70 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 69033864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).