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

C23H25F3N6O — CID 168874767

IUPAC1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3ncnc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1
InChIInChI=1S/C23H25F3N6O/c1-14-18(5-4-6-20(14)23(24,25)26)15(2)30-22-19-11-17(12-27-21(19)28-13-29-22)32-9-7-31(8-10-32)16(3)33/h4-6,11-13,15H,7-10H2,1-3H3,(H,27,28,29,30)/t15-/m1/s1
InChIKeyNPWISALNGJZGMU-OAHLLOKOSA-N
MW458.49 g/mol
LogP4.19
Rot. Bonds4

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

1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (PubChem CID 168874767) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
PubChem CID168874767
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3ncnc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1
InChIInChI=1S/C23H25F3N6O/c1-14-18(5-4-6-20(14)23(24,25)26)15(2)30-22-19-11-17(12-27-21(19)28-13-29-22)32-9-7-31(8-10-32)16(3)33/h4-6,11-13,15H,7-10H2,1-3H3,(H,27,28,29,30)/t15-/m1/s1
InChIKeyNPWISALNGJZGMU-OAHLLOKOSA-N
XLogP4.19
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (CID 168874767) is 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnc3ncnc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is NPWISALNGJZGMU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-14-18(5-4-6-20(14)23(24,25)26)15(2)30-22-19-11-17(12-27-21(19)28-13-29-22)32-9-7-31(8-10-32)16(3)33/h4-6,11-13,15H,7-10H2,1-3H3,(H,27,28,29,30)/t15-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 458.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 168874767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).