2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone

C25H28F3N5O4 — CID 164919173

IUPAC2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1(O)CCN(C(=O)CO)CC1
InChIInChI=1S/C25H28F3N5O4/c1-14-16(5-4-6-18(14)25(26,27)28)15(2)31-21-17-11-19(23(37-3)32-22(17)30-13-29-21)24(36)7-9-33(10-8-24)20(35)12-34/h4-6,11,13,15,34,36H,7-10,12H2,1-3H3,(H,29,30,31,32)/t15-/m1/s1
InChIKeyBOBJVNRFEQNIBF-OAHLLOKOSA-N
MW519.52 g/mol
LogP3.34
Rot. Bonds6

About 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone

2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone (PubChem CID 164919173) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
PubChem CID164919173
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1(O)CCN(C(=O)CO)CC1
InChIInChI=1S/C25H28F3N5O4/c1-14-16(5-4-6-18(14)25(26,27)28)15(2)31-21-17-11-19(23(37-3)32-22(17)30-13-29-21)24(36)7-9-33(10-8-24)20(35)12-34/h4-6,11,13,15,34,36H,7-10,12H2,1-3H3,(H,29,30,31,32)/t15-/m1/s1
InChIKeyBOBJVNRFEQNIBF-OAHLLOKOSA-N
XLogP3.34
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
CID 164919118
6-(4-ethylpiperazin-1-yl)-7-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918291
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone
CID 164918570
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]-2-hydroxyethanone
CID 164919235
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919205
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
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342
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
6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 163365447
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(2-fluoroacetyl)-4-hydroxypiperidin-4-yl]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 162383613
N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919329
1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone
CID 170013265

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone (CID 164919173) is 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone is COc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1(O)CCN(C(=O)CO)CC1.
What is the InChIKey of 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is BOBJVNRFEQNIBF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c1-14-16(5-4-6-18(14)25(26,27)28)15(2)31-21-17-11-19(23(37-3)32-22(17)30-13-29-21)24(36)7-9-33(10-8-24)20(35)12-34/h4-6,11,13,15,34,36H,7-10,12H2,1-3H3,(H,29,30,31,32)/t15-/m1/s1.
What are the key properties of 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 519.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 164919173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).