4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile

C23H22F3N5OS — CID 166546236

IUPAC4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
SMILESCc1nc(NCc2cccc(C(F)F)c2F)c2cc(C3(C#N)CCSCC3)n(C)c(=O)c2n1
InChIInChI=1S/C23H22F3N5OS/c1-13-29-19-16(10-17(31(2)22(19)32)23(12-27)6-8-33-9-7-23)21(30-13)28-11-14-4-3-5-15(18(14)24)20(25)26/h3-5,10,20H,6-9,11H2,1-2H3,(H,28,29,30)
InChIKeyFNVXUXFYTZXIQL-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile

4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile (PubChem CID 166546236) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
PubChem CID166546236
Molecular FormulaC23H22F3N5OS
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC Name4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
SMILESCc1nc(NCc2cccc(C(F)F)c2F)c2cc(C3(C#N)CCSCC3)n(C)c(=O)c2n1
InChIInChI=1S/C23H22F3N5OS/c1-13-29-19-16(10-17(31(2)22(19)32)23(12-27)6-8-33-9-7-23)21(30-13)28-11-14-4-3-5-15(18(14)24)20(25)26/h3-5,10,20H,6-9,11H2,1-2H3,(H,28,29,30)
InChIKeyFNVXUXFYTZXIQL-UHFFFAOYSA-N
XLogP4.61
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193
1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919196
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
CID 164918820
1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919170
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
CID 170568555
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
CID 166546242
1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 171502829
1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide
CID 167185232
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2,7-dimethyl-6-piperidin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164918483
4-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)-7-N-propan-2-ylquinazoline-4,7-diamine
CID 167166327

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile?
The IUPAC name of 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile (CID 166546236) is 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile.
What is the SMILES notation for 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile?
The canonical SMILES for 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile is Cc1nc(NCc2cccc(C(F)F)c2F)c2cc(C3(C#N)CCSCC3)n(C)c(=O)c2n1.
What is the InChIKey of 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile?
The InChIKey is FNVXUXFYTZXIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c1-13-29-19-16(10-17(31(2)22(19)32)23(12-27)6-8-33-9-7-23)21(30-13)28-11-14-4-3-5-15(18(14)24)20(25)26/h3-5,10,20H,6-9,11H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile?
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile has a molecular weight of 473.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile is sourced from PubChem (CID 166546236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).