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

C24H25F3N4O — CID 165178677

IUPAC6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3=CCCCC3)n(C)c(=O)c2n1
InChIInChI=1S/C24H25F3N4O/c1-13(16-10-7-11-17(20(16)25)22(26)27)28-23-18-12-19(15-8-5-4-6-9-15)31(3)24(32)21(18)29-14(2)30-23/h7-8,10-13,22H,4-6,9H2,1-3H3,(H,28,29,30)/t13-/m1/s1
InChIKeyRZCYFTOBJIGFFM-CYBMUJFWSA-N
MW442.49 g/mol
LogP5.84
Rot. Bonds5

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

6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one (PubChem CID 165178677) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
PubChem CID165178677
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3=CCCCC3)n(C)c(=O)c2n1
InChIInChI=1S/C24H25F3N4O/c1-13(16-10-7-11-17(20(16)25)22(26)27)28-23-18-12-19(15-8-5-4-6-9-15)31(3)24(32)21(18)29-14(2)30-23/h7-8,10-13,22H,4-6,9H2,1-3H3,(H,28,29,30)/t13-/m1/s1
InChIKeyRZCYFTOBJIGFFM-CYBMUJFWSA-N
XLogP5.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 171362562
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 161168643
17-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,15-dimethyl-2,10-dioxa-5,14,16-triazatricyclo[9.8.0.013,18]nonadeca-1(11),12,14,16,18-pentaen-6-one
CID 167227532
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 172558377
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 166889791
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 175446706
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-one
CID 167513935
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168874765
6-(3-aminoazetidin-1-yl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 175376919
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-1-methylpiperazin-2-one
CID 166527412

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one (CID 165178677) is 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3=CCCCC3)n(C)c(=O)c2n1.
What is the InChIKey of 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one?
The InChIKey is RZCYFTOBJIGFFM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-13(16-10-7-11-17(20(16)25)22(26)27)28-23-18-12-19(15-8-5-4-6-9-15)31(3)24(32)21(18)29-14(2)30-23/h7-8,10-13,22H,4-6,9H2,1-3H3,(H,28,29,30)/t13-/m1/s1.
What are the key properties of 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one?
6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one has a molecular weight of 442.49 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexen-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 165178677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).