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

C24H25F3N6O2 — CID 168874815

IUPAC4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one
SMILESCC(=O)N1CCN(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)C(=O)C1
InChIInChI=1S/C24H25F3N6O2/c1-13-18(6-5-7-20(13)24(25,26)27)14(2)29-23-19-10-17(11-28-22(19)30-15(3)31-23)33-9-8-32(16(4)34)12-21(33)35/h5-7,10-11,14H,8-9,12H2,1-4H3,(H,28,29,30,31)/t14-/m1/s1
InChIKeyNGPCTJVJEYPIMD-CQSZACIVSA-N
MW486.50 g/mol
LogP4.03
Rot. Bonds4

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

4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one (PubChem CID 168874815) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one
PubChem CID168874815
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one
SMILESCC(=O)N1CCN(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)C(=O)C1
InChIInChI=1S/C24H25F3N6O2/c1-13-18(6-5-7-20(13)24(25,26)27)14(2)29-23-19-10-17(11-28-22(19)30-15(3)31-23)33-9-8-32(16(4)34)12-21(33)35/h5-7,10-11,14H,8-9,12H2,1-4H3,(H,28,29,30,31)/t14-/m1/s1
InChIKeyNGPCTJVJEYPIMD-CQSZACIVSA-N
XLogP4.03
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one?
The IUPAC name of 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one (CID 168874815) is 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one?
The canonical SMILES for 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one is CC(=O)N1CCN(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)C(=O)C1.
What is the InChIKey of 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one?
The InChIKey is NGPCTJVJEYPIMD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-13-18(6-5-7-20(13)24(25,26)27)14(2)29-23-19-10-17(11-28-22(19)30-15(3)31-23)33-9-8-32(16(4)34)12-21(33)35/h5-7,10-11,14H,8-9,12H2,1-4H3,(H,28,29,30,31)/t14-/m1/s1.
What are the key properties of 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one?
4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one has a molecular weight of 486.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperazin-2-one is sourced from PubChem (CID 168874815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).