(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide

C21H30F2N4O2S — CID 169155396

IUPAC(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc(C(C)N[S@](=O)C(C)(C)C)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C21H30F2N4O2S/c1-13-11-16(15(3)25-30(29)20(4,5)6)18-24-17(14(2)19(28)27(18)12-13)26-9-7-21(22,23)8-10-26/h11-12,15,25H,7-10H2,1-6H3/t15?,30-/m1/s1
InChIKeyXNIMVHLSLZFGTK-ITBXRFCXSA-N
MW440.56 g/mol
LogP3.66
Rot. Bonds4

About (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169155396) has the molecular formula C21H30F2N4O2S and a molecular weight of 440.56 g/mol. Its IUPAC name is (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169155396
Molecular FormulaC21H30F2N4O2S
Molecular Weight440.56 g/mol
Exact Mass440.21
IUPAC Name(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc(C(C)N[S@](=O)C(C)(C)C)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C21H30F2N4O2S/c1-13-11-16(15(3)25-30(29)20(4,5)6)18-24-17(14(2)19(28)27(18)12-13)26-9-7-21(22,23)8-10-26/h11-12,15,25H,7-10H2,1-6H3/t15?,30-/m1/s1
InChIKeyXNIMVHLSLZFGTK-ITBXRFCXSA-N
XLogP3.66
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169155396) is (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc(C(C)N[S@](=O)C(C)(C)C)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1.
What is the InChIKey of (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XNIMVHLSLZFGTK-ITBXRFCXSA-N. The full InChI is InChI=1S/C21H30F2N4O2S/c1-13-11-16(15(3)25-30(29)20(4,5)6)18-24-17(14(2)19(28)27(18)12-13)26-9-7-21(22,23)8-10-26/h11-12,15,25H,7-10H2,1-6H3/t15?,30-/m1/s1.
What are the key properties of (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 440.56 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169155396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).