(R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide

C21H29F2N3O3S — CID 170754003

IUPAC(R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@H](N[S@](=O)C(C)(C)C)C(F)F)c2nc(C3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C21H29F2N3O3S/c1-12-10-14(17(18(22)23)25-30(28)21(2,3)4)16-15(11-12)20(27)26(5)19(24-16)13-6-8-29-9-7-13/h10-11,13,17-18,25H,6-9H2,1-5H3/t17-,30+/m0/s1
InChIKeyFDGSPBAUAQFBAG-NOVUIFNWSA-N
MW441.54 g/mol
LogP3.49
Rot. Bonds5

About (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 170754003) has the molecular formula C21H29F2N3O3S and a molecular weight of 441.54 g/mol. Its IUPAC name is (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID170754003
Molecular FormulaC21H29F2N3O3S
Molecular Weight441.54 g/mol
Exact Mass441.19
IUPAC Name(R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@H](N[S@](=O)C(C)(C)C)C(F)F)c2nc(C3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C21H29F2N3O3S/c1-12-10-14(17(18(22)23)25-30(28)21(2,3)4)16-15(11-12)20(27)26(5)19(24-16)13-6-8-29-9-7-13/h10-11,13,17-18,25H,6-9H2,1-5H3/t17-,30+/m0/s1
InChIKeyFDGSPBAUAQFBAG-NOVUIFNWSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154625
(R)-N-[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154657
8-[(1R)-1-aminoethyl]-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one
CID 169154684
(R)-N-[(1R)-1-[2-(1-fluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154705
(R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154711
(R)-N-[(1R)-1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154855
(NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 169154860
8-[(1R)-1-aminoethyl]-2-(1-fluorocyclobutyl)-3,6-dimethylquinazolin-4-one
CID 169154875
N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169155019
(R)-N-[(1R)-1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169155054
(R)-N-[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169155062
(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169155123

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide (CID 170754003) is (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@H](N[S@](=O)C(C)(C)C)C(F)F)c2nc(C3CCOCC3)n(C)c(=O)c2c1.
What is the InChIKey of (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FDGSPBAUAQFBAG-NOVUIFNWSA-N. The full InChI is InChI=1S/C21H29F2N3O3S/c1-12-10-14(17(18(22)23)25-30(28)21(2,3)4)16-15(11-12)20(27)26(5)19(24-16)13-6-8-29-9-7-13/h10-11,13,17-18,25H,6-9H2,1-5H3/t17-,30+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 441.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-[3,6-dimethyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170754003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).