8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one

C25H21F3N4O2 — CID 155732421

IUPAC8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1ccc(-n2c(=O)c(-c3ccc(OC)cc3)cc3c2=NC(NCC(F)(F)F)N(C)C=3)cc1
InChIInChI=1S/C25H21F3N4O2/c1-4-16-5-9-19(10-6-16)32-22-18(14-31(2)24(30-22)29-15-25(26,27)28)13-21(23(32)33)17-7-11-20(34-3)12-8-17/h1,5-14,24,29H,15H2,2-3H3
InChIKeySNSLMGNILWHKCL-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.23
Rot. Bonds5

About 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one

8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155732421) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID155732421
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1ccc(-n2c(=O)c(-c3ccc(OC)cc3)cc3c2=NC(NCC(F)(F)F)N(C)C=3)cc1
InChIInChI=1S/C25H21F3N4O2/c1-4-16-5-9-19(10-6-16)32-22-18(14-31(2)24(30-22)29-15-25(26,27)28)13-21(23(32)33)17-7-11-20(34-3)12-8-17/h1,5-14,24,29H,15H2,2-3H3
InChIKeySNSLMGNILWHKCL-UHFFFAOYSA-N
XLogP2.23
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
1-(4-cyclopropylphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347593
6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347664
6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 155732367
6-bromo-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;4-[8-(4-methoxyphenyl)-7-oxo-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid
CID 167685256
6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)-1,2-dihydropyrido[2,3-d]pyrimidin-7-one;ethane
CID 155732492
6-(6-imino-1-methanimidoyl-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
CID 155732379
(2R)-8-(1H-indol-5-yl)-6-(4-methoxyphenyl)-2-methyl-2-(2,2,2-trifluoroethylamino)-1H-pyrido[2,3-d]pyrimidin-7-one
CID 155347866
1-[6-(difluoromethoxy)-3-pyridinyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347871
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347702
8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid
CID 167664755
1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 175670464

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one (CID 155732421) is 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one is C#Cc1ccc(-n2c(=O)c(-c3ccc(OC)cc3)cc3c2=NC(NCC(F)(F)F)N(C)C=3)cc1.
What is the InChIKey of 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SNSLMGNILWHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-4-16-5-9-19(10-6-16)32-22-18(14-31(2)24(30-22)29-15-25(26,27)28)13-21(23(32)33)17-7-11-20(34-3)12-8-17/h1,5-14,24,29H,15H2,2-3H3.
What are the key properties of 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one?
8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 466.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethynylphenyl)-6-(4-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethylamino)-2H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155732421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).