(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

C22H32F2N4O2S — CID 169154855

IUPAC(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
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3(C)CN(CC(F)F)C3)n(C)c(=O)c2c1
InChIInChI=1S/C22H32F2N4O2S/c1-13-8-15(14(2)26-31(30)21(3,4)5)18-16(9-13)19(29)27(7)20(25-18)22(6)11-28(12-22)10-17(23)24/h8-9,14,17,26H,10-12H2,1-7H3/t14-,31-/m1/s1
InChIKeyYYSNZJBJEJNZAK-JKGBWWFKSA-N
MW454.59 g/mol
LogP3.19
Rot. Bonds6

About (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

(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 (PubChem CID 169154855) has the molecular formula C22H32F2N4O2S and a molecular weight of 454.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169154855
Molecular FormulaC22H32F2N4O2S
Molecular Weight454.59 g/mol
Exact Mass454.22
IUPAC Name(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
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3(C)CN(CC(F)F)C3)n(C)c(=O)c2c1
InChIInChI=1S/C22H32F2N4O2S/c1-13-8-15(14(2)26-31(30)21(3,4)5)18-16(9-13)19(29)27(7)20(25-18)22(6)11-28(12-22)10-17(23)24/h8-9,14,17,26H,10-12H2,1-7H3/t14-,31-/m1/s1
InChIKeyYYSNZJBJEJNZAK-JKGBWWFKSA-N
XLogP3.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

6-chloro-3-[[(1R)-1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154931
propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 176864981
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclopentane]-5-yl)ethyl]propane-2-sulfinamide
CID 177369948
(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154610
(R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154802
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]propane-2-sulfinamide
CID 178071771
(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 170753107
8-[(1R)-1-aminoethyl]-3,6-dimethyl-2-(1-methylcyclobutyl)quinazolin-4-one
CID 169155366
(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154740
8-[(1R)-1-aminoethyl]-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one
CID 169154717
(R)-N-[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 170753620
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154760

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3(C)CN(CC(F)F)C3)n(C)c(=O)c2c1.
What is the InChIKey of (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?
The InChIKey is YYSNZJBJEJNZAK-JKGBWWFKSA-N. The full InChI is InChI=1S/C22H32F2N4O2S/c1-13-8-15(14(2)26-31(30)21(3,4)5)18-16(9-13)19(29)27(7)20(25-18)22(6)11-28(12-22)10-17(23)24/h8-9,14,17,26H,10-12H2,1-7H3/t14-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169154855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).