1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C25H27F3N6O — CID 168874839

IUPAC1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1cnc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2c1
InChIInChI=1S/C25H27F3N6O/c1-13-20(6-5-7-22(13)25(26,27)28)14(2)30-24-21-9-17(10-29-23(21)31-15(3)32-24)34-12-18-8-19(34)11-33(18)16(4)35/h5-7,9-10,14,18-19H,8,11-12H2,1-4H3,(H,29,30,31,32)/t14-,18+,19+/m1/s1
InChIKeyITUHBIKYVGNVRM-CCKFTAQKSA-N
MW484.53 g/mol
LogP4.64
Rot. Bonds4

About 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 168874839) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID168874839
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1cnc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2c1
InChIInChI=1S/C25H27F3N6O/c1-13-20(6-5-7-22(13)25(26,27)28)14(2)30-24-21-9-17(10-29-23(21)31-15(3)32-24)34-12-18-8-19(34)11-33(18)16(4)35/h5-7,9-10,14,18-19H,8,11-12H2,1-4H3,(H,29,30,31,32)/t14-,18+,19+/m1/s1
InChIKeyITUHBIKYVGNVRM-CCKFTAQKSA-N
XLogP4.64
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Related Compounds

N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide
CID 170400820
6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750575
1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 170346946
1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
CID 163365500
tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate
CID 170398745
1-[4-[4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335421
1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone
CID 166476173
6-dimethylphosphoryl-N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175376308
6-bromo-7-cyclopropyloxy-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365665
N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide
CID 175261760
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
7-methoxy-2-methyl-6-(1-methylpiperidin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918534

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 168874839) is 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@@H]2C[C@H]1CN2c1cnc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2c1.
What is the InChIKey of 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is ITUHBIKYVGNVRM-CCKFTAQKSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-13-20(6-5-7-22(13)25(26,27)28)14(2)30-24-21-9-17(10-29-23(21)31-15(3)32-24)34-12-18-8-19(34)11-33(18)16(4)35/h5-7,9-10,14,18-19H,8,11-12H2,1-4H3,(H,29,30,31,32)/t14-,18+,19+/m1/s1.
What are the key properties of 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 484.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 168874839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).