4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one

C21H19F3N6O — CID 138751149

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(-c2cnn(C)c2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C21H19F3N6O/c1-11-18-16(9-30(21(11)31)13-7-27-29(3)8-13)20(26-10-25-18)28-12(2)14-5-4-6-15(17(14)22)19(23)24/h4-10,12,19H,1-3H3,(H,25,26,28)/t12-/m1/s1
InChIKeyXUWFDNOAJZOILL-GFCCVEGCSA-N
MW428.42 g/mol
LogP4.07
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751149) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751149
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(-c2cnn(C)c2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C21H19F3N6O/c1-11-18-16(9-30(21(11)31)13-7-27-29(3)8-13)20(26-10-25-18)28-12(2)14-5-4-6-15(17(14)22)19(23)24/h4-10,12,19H,1-3H3,(H,25,26,28)/t12-/m1/s1
InChIKeyXUWFDNOAJZOILL-GFCCVEGCSA-N
XLogP4.07
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one (CID 138751149) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(-c2cnn(C)c2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is XUWFDNOAJZOILL-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-11-18-16(9-30(21(11)31)13-7-27-29(3)8-13)20(26-10-25-18)28-12(2)14-5-4-6-15(17(14)22)19(23)24/h4-10,12,19H,1-3H3,(H,25,26,28)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 428.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).