(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C20H27F3N4O2S — CID 169155322

IUPAC(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C20H27F3N4O2S/c1-12(25-30(29)19(2,3)4)14-10-13(21)11-15-16(14)24-18(26(5)17(15)28)27-8-6-20(22,23)7-9-27/h10-12,25H,6-9H2,1-5H3/t12-,30-/m1/s1
InChIKeyPYLAGBUKEFWBTB-FCJAZMSBSA-N
MW444.52 g/mol
LogP3.42
Rot. Bonds4

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

(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169155322) has the molecular formula C20H27F3N4O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169155322
Molecular FormulaC20H27F3N4O2S
Molecular Weight444.52 g/mol
Exact Mass444.18
IUPAC Name(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C20H27F3N4O2S/c1-12(25-30(29)19(2,3)4)14-10-13(21)11-15-16(14)24-18(26(5)17(15)28)27-8-6-20(22,23)7-9-27/h10-12,25H,6-9H2,1-5H3/t12-,30-/m1/s1
InChIKeyPYLAGBUKEFWBTB-FCJAZMSBSA-N
XLogP3.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169155322) is (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](N[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PYLAGBUKEFWBTB-FCJAZMSBSA-N. The full InChI is InChI=1S/C20H27F3N4O2S/c1-12(25-30(29)19(2,3)4)14-10-13(21)11-15-16(14)24-18(26(5)17(15)28)27-8-6-20(22,23)7-9-27/h10-12,25H,6-9H2,1-5H3/t12-,30-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 444.52 g/mol, XLogP of 3.42, 4 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-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169155322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).