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

C29H35F2N5O3S — CID 69033965

IUPAC1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CCC(Nc3ncnc4cc(F)c(F)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=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-/m0/s1
InChIKeyYUJRTGKRAPTUPV-MSSLBUKMSA-N
MW571.69 g/mol
LogP4.27
Rot. Bonds8

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

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one (PubChem CID 69033965) has the molecular formula C29H35F2N5O3S and a molecular weight of 571.69 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one
PubChem CID69033965
Molecular FormulaC29H35F2N5O3S
Molecular Weight571.69 g/mol
Exact Mass571.24
IUPAC Name1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CCC(Nc3ncnc4cc(F)c(F)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=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-/m0/s1
InChIKeyYUJRTGKRAPTUPV-MSSLBUKMSA-N
XLogP4.27
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one (CID 69033965) is 1-[(1S,2R,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 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2R,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](N2CCC(Nc3ncnc4cc(F)c(F)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is YUJRTGKRAPTUPV-MSSLBUKMSA-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-/m0/s1.
What are the key properties of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one?
1-[(1S,2R,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 1-[(1S,2R,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 69033965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).