2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C25H24F2N6O2S — CID 130430079

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3c2CCSC3)c(F)c1
InChIInChI=1S/C25H24F2N6O2S/c1-3-35-16-10-19(26)17(20(27)11-16)13-33-21-6-9-36-14-18(21)23(32-33)25-29-12-22(34-2)24(31-25)30-15-4-7-28-8-5-15/h4-5,7-8,10-12H,3,6,9,13-14H2,1-2H3,(H,28,29,30,31)
InChIKeyFNMFEMCITSZCBA-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.00
Rot. Bonds8

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 130430079) has the molecular formula C25H24F2N6O2S and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID130430079
Molecular FormulaC25H24F2N6O2S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3c2CCSC3)c(F)c1
InChIInChI=1S/C25H24F2N6O2S/c1-3-35-16-10-19(26)17(20(27)11-16)13-33-21-6-9-36-14-18(21)23(32-33)25-29-12-22(34-2)24(31-25)30-15-4-7-28-8-5-15/h4-5,7-8,10-12H,3,6,9,13-14H2,1-2H3,(H,28,29,30,31)
InChIKeyFNMFEMCITSZCBA-UHFFFAOYSA-N
XLogP5.00
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine with MolForge

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Related Compounds

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine
CID 130430033
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine
CID 90012678
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
CID 89487470
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine
CID 86580753
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 118962732
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118962639
4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid
CID 86580733
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-ethyl-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 118962558

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 130430079) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3c2CCSC3)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is FNMFEMCITSZCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2S/c1-3-35-16-10-19(26)17(20(27)11-16)13-33-21-6-9-36-14-18(21)23(32-33)25-29-12-22(34-2)24(31-25)30-15-4-7-28-8-5-15/h4-5,7-8,10-12H,3,6,9,13-14H2,1-2H3,(H,28,29,30,31).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 510.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 130430079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).