(R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C21H29F2N3O3S — CID 170753516

IUPAC(R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3CCOCC3)n(C(F)F)c(=O)c2c1
InChIInChI=1S/C21H29F2N3O3S/c1-12-10-15(13(2)25-30(28)21(3,4)5)17-16(11-12)19(27)26(20(22)23)18(24-17)14-6-8-29-9-7-14/h10-11,13-14,20,25H,6-9H2,1-5H3/t13-,30-/m1/s1
InChIKeyGWKDBSCNGXNIQB-BRRNQIAESA-N
MW441.54 g/mol
LogP4.11
Rot. Bonds5

About (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 170753516) has the molecular formula C21H29F2N3O3S and a molecular weight of 441.54 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID170753516
Molecular FormulaC21H29F2N3O3S
Molecular Weight441.54 g/mol
Exact Mass441.19
IUPAC Name(R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3CCOCC3)n(C(F)F)c(=O)c2c1
InChIInChI=1S/C21H29F2N3O3S/c1-12-10-15(13(2)25-30(28)21(3,4)5)17-16(11-12)19(27)26(20(22)23)18(24-17)14-6-8-29-9-7-14/h10-11,13-14,20,25H,6-9H2,1-5H3/t13-,30-/m1/s1
InChIKeyGWKDBSCNGXNIQB-BRRNQIAESA-N
XLogP4.11
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 ≤ 54.11
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-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 170753516) is (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3CCOCC3)n(C(F)F)c(=O)c2c1.
What is the InChIKey of (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is GWKDBSCNGXNIQB-BRRNQIAESA-N. The full InChI is InChI=1S/C21H29F2N3O3S/c1-12-10-15(13(2)25-30(28)21(3,4)5)17-16(11-12)19(27)26(20(22)23)18(24-17)14-6-8-29-9-7-14/h10-11,13-14,20,25H,6-9H2,1-5H3/t13-,30-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 441.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[3-(difluoromethyl)-6-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170753516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).