2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C24H21F3N4O3S — CID 68559333

IUPAC2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ccccc1-c1nc(N(CO)C(C)O)nc2c1ccc(=O)n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4O3S/c1-14(33)30(13-32)23-28-21(17-5-3-4-6-19(17)35-2)18-11-12-20(34)31(22(18)29-23)16-9-7-15(8-10-16)24(25,26)27/h3-12,14,32-33H,13H2,1-2H3
InChIKeyIYSZVILOIPQCIT-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.28
Rot. Bonds6

About 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 68559333) has the molecular formula C24H21F3N4O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID68559333
Molecular FormulaC24H21F3N4O3S
Molecular Weight502.52 g/mol
Exact Mass502.13
IUPAC Name2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ccccc1-c1nc(N(CO)C(C)O)nc2c1ccc(=O)n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4O3S/c1-14(33)30(13-32)23-28-21(17-5-3-4-6-19(17)35-2)18-11-12-20(34)31(22(18)29-23)16-9-7-15(8-10-16)24(25,26)27/h3-12,14,32-33H,13H2,1-2H3
InChIKeyIYSZVILOIPQCIT-UHFFFAOYSA-N
XLogP4.28
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-4-(3-methylsulfanylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methoxyphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(3-methoxyphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(4-methoxyphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 173164018
4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 87496323
2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 162581781
2-[1,3-dihydroxypropan-2-yl(methyl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 67134885
1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one
CID 169108113
2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 14098781
4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225088
N-[3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide
CID 87427397
4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 59639602
N-[(1R)-1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58635870
4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 10272017
3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63383536

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 68559333) is 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CSc1ccccc1-c1nc(N(CO)C(C)O)nc2c1ccc(=O)n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IYSZVILOIPQCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S/c1-14(33)30(13-32)23-28-21(17-5-3-4-6-19(17)35-2)18-11-12-20(34)31(22(18)29-23)16-9-7-15(8-10-16)24(25,26)27/h3-12,14,32-33H,13H2,1-2H3.
What are the key properties of 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 502.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxyethyl(hydroxymethyl)amino]-4-(2-methylsulfanylphenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 68559333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).