6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

C33H36FN9O3S — CID 71251089

IUPAC6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(Nc2ncc3cc(-c4ccc(-c5nnco5)cc4F)c(=O)n(C4CCN(S(C)=O)CC4)c3n2)cc1)C1CCCNC1
InChIInChI=1S/C33H36FN9O3S/c1-41(26-4-3-13-35-19-26)24-8-6-23(7-9-24)38-33-36-18-22-16-28(27-10-5-21(17-29(27)34)31-40-37-20-46-31)32(44)43(30(22)39-33)25-11-14-42(15-12-25)47(2)45/h5-10,16-18,20,25-26,35H,3-4,11-15,19H2,1-2H3,(H,36,38,39)
InChIKeyBVVJJSXNNJMLEI-UHFFFAOYSA-N
MW657.78 g/mol
LogP4.51
Rot. Bonds8

About 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71251089) has the molecular formula C33H36FN9O3S and a molecular weight of 657.78 g/mol. Its IUPAC name is 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71251089
Molecular FormulaC33H36FN9O3S
Molecular Weight657.78 g/mol
Exact Mass657.26
IUPAC Name6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(Nc2ncc3cc(-c4ccc(-c5nnco5)cc4F)c(=O)n(C4CCN(S(C)=O)CC4)c3n2)cc1)C1CCCNC1
InChIInChI=1S/C33H36FN9O3S/c1-41(26-4-3-13-35-19-26)24-8-6-23(7-9-24)38-33-36-18-22-16-28(27-10-5-21(17-29(27)34)31-40-37-20-46-31)32(44)43(30(22)39-33)25-11-14-42(15-12-25)47(2)45/h5-10,16-18,20,25-26,35H,3-4,11-15,19H2,1-2H3,(H,36,38,39)
InChIKeyBVVJJSXNNJMLEI-UHFFFAOYSA-N
XLogP4.51
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 71251089) is 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is CN(c1ccc(Nc2ncc3cc(-c4ccc(-c5nnco5)cc4F)c(=O)n(C4CCN(S(C)=O)CC4)c3n2)cc1)C1CCCNC1.
What is the InChIKey of 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BVVJJSXNNJMLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN9O3S/c1-41(26-4-3-13-35-19-26)24-8-6-23(7-9-24)38-33-36-18-22-16-28(27-10-5-21(17-29(27)34)31-40-37-20-46-31)32(44)43(30(22)39-33)25-11-14-42(15-12-25)47(2)45/h5-10,16-18,20,25-26,35H,3-4,11-15,19H2,1-2H3,(H,36,38,39).
What are the key properties of 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 657.78 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71251089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).