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

C24H27F3N6O — CID 168874834

IUPAC1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1
InChIInChI=1S/C24H27F3N6O/c1-14-19(6-5-7-21(14)24(25,26)27)15(2)29-23-20-12-18(13-28-22(20)30-16(3)31-23)33-10-8-32(9-11-33)17(4)34/h5-7,12-13,15H,8-11H2,1-4H3,(H,28,29,30,31)/t15-/m1/s1
InChIKeyGSLLDRRIFVILDW-OAHLLOKOSA-N
MW472.52 g/mol
LogP4.50
Rot. Bonds4

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

1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (PubChem CID 168874834) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[4-[2-methyl-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-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
PubChem CID168874834
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1
InChIInChI=1S/C24H27F3N6O/c1-14-19(6-5-7-21(14)24(25,26)27)15(2)29-23-20-12-18(13-28-22(20)30-16(3)31-23)33-10-8-32(9-11-33)17(4)34/h5-7,12-13,15H,8-11H2,1-4H3,(H,28,29,30,31)/t15-/m1/s1
InChIKeyGSLLDRRIFVILDW-OAHLLOKOSA-N
XLogP4.50
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-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-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (CID 168874834) is 1-[4-[2-methyl-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-[2-methyl-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-[2-methyl-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(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CC1.
What is the InChIKey of 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is GSLLDRRIFVILDW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-14-19(6-5-7-21(14)24(25,26)27)15(2)29-23-20-12-18(13-28-22(20)30-16(3)31-23)33-10-8-32(9-11-33)17(4)34/h5-7,12-13,15H,8-11H2,1-4H3,(H,28,29,30,31)/t15-/m1/s1.
What are the key properties of 1-[4-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
1-[4-[2-methyl-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 472.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-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 168874834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).