1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one

C30H39N5O4S — CID 21088367

IUPAC1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one
SMILESCOc1ccc2ncnc(NC3CCN(C4CCC(N(C)C(C)C)CC4CS(=O)(=O)c4ccccc4)C3=O)c2c1
InChIInChI=1S/C30H39N5O4S/c1-20(2)34(3)22-10-13-28(21(16-22)18-40(37,38)24-8-6-5-7-9-24)35-15-14-27(30(35)36)33-29-25-17-23(39-4)11-12-26(25)31-19-32-29/h5-9,11-12,17,19-22,27-28H,10,13-16,18H2,1-4H3,(H,31,32,33)
InChIKeyONOGICIDHGVTET-UHFFFAOYSA-N
MW565.74 g/mol
LogP4.00
Rot. Bonds9

About 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one

1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one (PubChem CID 21088367) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one
PubChem CID21088367
Molecular FormulaC30H39N5O4S
Molecular Weight565.74 g/mol
Exact Mass565.27
IUPAC Name1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one
SMILESCOc1ccc2ncnc(NC3CCN(C4CCC(N(C)C(C)C)CC4CS(=O)(=O)c4ccccc4)C3=O)c2c1
InChIInChI=1S/C30H39N5O4S/c1-20(2)34(3)22-10-13-28(21(16-22)18-40(37,38)24-8-6-5-7-9-24)35-15-14-27(30(35)36)33-29-25-17-23(39-4)11-12-26(25)31-19-32-29/h5-9,11-12,17,19-22,27-28H,10,13-16,18H2,1-4H3,(H,31,32,33)
InChIKeyONOGICIDHGVTET-UHFFFAOYSA-N
XLogP4.00
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one
CID 69034669
(3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
CID 10483686
(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
(3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
CID 68765678
(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
CID 69039099
(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one
CID 69039723
(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 42606912
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 69035746
4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
CID 69034728
2-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
CID 90981307
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599
(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68770874

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one (CID 21088367) is 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one is COc1ccc2ncnc(NC3CCN(C4CCC(N(C)C(C)C)CC4CS(=O)(=O)c4ccccc4)C3=O)c2c1.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is ONOGICIDHGVTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-20(2)34(3)22-10-13-28(21(16-22)18-40(37,38)24-8-6-5-7-9-24)35-15-14-27(30(35)36)33-29-25-17-23(39-4)11-12-26(25)31-19-32-29/h5-9,11-12,17,19-22,27-28H,10,13-16,18H2,1-4H3,(H,31,32,33).
What are the key properties of 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one?
1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 565.74 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 21088367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).