4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one

C23H20F3N5O — CID 161168643

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(-c3cccnc3)c(=O)n(C)c2n1
InChIInChI=1S/C23H20F3N5O/c1-12(15-7-4-8-16(19(15)24)20(25)26)28-21-18-10-17(14-6-5-9-27-11-14)23(32)31(3)22(18)30-13(2)29-21/h4-12,20H,1-3H3,(H,28,29,30)/t12-/m1/s1
InChIKeyAESVNBQKVKYESK-GFCCVEGCSA-N
MW439.44 g/mol
LogP4.95
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 161168643) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID161168643
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(-c3cccnc3)c(=O)n(C)c2n1
InChIInChI=1S/C23H20F3N5O/c1-12(15-7-4-8-16(19(15)24)20(25)26)28-21-18-10-17(14-6-5-9-27-11-14)23(32)31(3)22(18)30-13(2)29-21/h4-12,20H,1-3H3,(H,28,29,30)/t12-/m1/s1
InChIKeyAESVNBQKVKYESK-GFCCVEGCSA-N
XLogP4.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
CID 166527368
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-ol
CID 166527413
6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 166527344
ethyl 10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-7-carboxylate
CID 172558362
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
CID 166546334
1-[3-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 176827316
6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
CID 165178677
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one
CID 158048478
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176827354
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 158729929
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one (CID 161168643) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(-c3cccnc3)c(=O)n(C)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AESVNBQKVKYESK-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-12(15-7-4-8-16(19(15)24)20(25)26)28-21-18-10-17(14-6-5-9-27-11-14)23(32)31(3)22(18)30-13(2)29-21/h4-12,20H,1-3H3,(H,28,29,30)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 439.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161168643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).