6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C23H21F4N5O2 — CID 162762869

IUPAC6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CC=C(c2cc3c(NCc4cccc(C(F)(F)F)c4F)ncnc3n(C)c2=O)CC1
InChIInChI=1S/C23H21F4N5O2/c1-13(33)32-8-6-14(7-9-32)16-10-17-20(29-12-30-21(17)31(2)22(16)34)28-11-15-4-3-5-18(19(15)24)23(25,26)27/h3-6,10,12H,7-9,11H2,1-2H3,(H,28,29,30)
InChIKeyJZRHTOKKOMVWJO-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.73
Rot. Bonds4

About 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 162762869) has the molecular formula C23H21F4N5O2 and a molecular weight of 475.45 g/mol. Its IUPAC name is 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID162762869
Molecular FormulaC23H21F4N5O2
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CC=C(c2cc3c(NCc4cccc(C(F)(F)F)c4F)ncnc3n(C)c2=O)CC1
InChIInChI=1S/C23H21F4N5O2/c1-13(33)32-8-6-14(7-9-32)16-10-17-20(29-12-30-21(17)31(2)22(16)34)28-11-15-4-3-5-18(19(15)24)23(25,26)27/h3-6,10,12H,7-9,11H2,1-2H3,(H,28,29,30)
InChIKeyJZRHTOKKOMVWJO-UHFFFAOYSA-N
XLogP3.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 162762869) is 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CC=C(c2cc3c(NCc4cccc(C(F)(F)F)c4F)ncnc3n(C)c2=O)CC1.
What is the InChIKey of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JZRHTOKKOMVWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O2/c1-13(33)32-8-6-14(7-9-32)16-10-17-20(29-12-30-21(17)31(2)22(16)34)28-11-15-4-3-5-18(19(15)24)23(25,26)27/h3-6,10,12H,7-9,11H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 475.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162762869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).