2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one

C23H23F3N4O2S — CID 166546472

IUPAC2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(C3=CCS(=O)CC3)n(C)c(=O)c2n1
InChIInChI=1S/C23H23F3N4O2S/c1-13-16(5-4-6-18(13)23(24,25)26)12-27-21-17-11-19(15-7-9-33(32)10-8-15)30(3)22(31)20(17)28-14(2)29-21/h4-7,11H,8-10,12H2,1-3H3,(H,27,28,29)
InChIKeyJETIOTHDJRFPBN-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.11
Rot. Bonds4

About 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one

2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 166546472) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one
PubChem CID166546472
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(C3=CCS(=O)CC3)n(C)c(=O)c2n1
InChIInChI=1S/C23H23F3N4O2S/c1-13-16(5-4-6-18(13)23(24,25)26)12-27-21-17-11-19(15-7-9-33(32)10-8-15)30(3)22(31)20(17)28-14(2)29-21/h4-7,11H,8-10,12H2,1-3H3,(H,27,28,29)
InChIKeyJETIOTHDJRFPBN-UHFFFAOYSA-N
XLogP4.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one (CID 166546472) is 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one is Cc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(C3=CCS(=O)CC3)n(C)c(=O)c2n1.
What is the InChIKey of 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is JETIOTHDJRFPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-13-16(5-4-6-18(13)23(24,25)26)12-27-21-17-11-19(15-7-9-33(32)10-8-15)30(3)22(31)20(17)28-14(2)29-21/h4-7,11H,8-10,12H2,1-3H3,(H,27,28,29).
What are the key properties of 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one?
2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 476.52 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 166546472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).