8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one

C20H16FN5O2 — CID 3233174

IUPAC8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one
SMILESCOc1cccc(Nc2ncc3ncc(=O)n(Cc4ccc(F)cc4)c3n2)c1
InChIInChI=1S/C20H16FN5O2/c1-28-16-4-2-3-15(9-16)24-20-23-10-17-19(25-20)26(18(27)11-22-17)12-13-5-7-14(21)8-6-13/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyZETUPHUEYQPSLR-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.13
Rot. Bonds5

About 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one

8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one (PubChem CID 3233174) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one
PubChem CID3233174
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one
SMILESCOc1cccc(Nc2ncc3ncc(=O)n(Cc4ccc(F)cc4)c3n2)c1
InChIInChI=1S/C20H16FN5O2/c1-28-16-4-2-3-15(9-16)24-20-23-10-17-19(25-20)26(18(27)11-22-17)12-13-5-7-14(21)8-6-13/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyZETUPHUEYQPSLR-UHFFFAOYSA-N
XLogP3.13
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Rociletinib
CID 57335384
N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide
CID 90331177
Jak3-IN-1
CID 92042864
N-(4-((3-(3,5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methyl)phenyl)acrylamide
CID 91825767
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
6-(2,6-dichlorophenyl)-2-[(3-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327895
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2h
CID 5329421
8-ethyl-2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330209
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
(5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416317
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5330213

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one (CID 3233174) is 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one is COc1cccc(Nc2ncc3ncc(=O)n(Cc4ccc(F)cc4)c3n2)c1.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one?
The InChIKey is ZETUPHUEYQPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-28-16-4-2-3-15(9-16)24-20-23-10-17-19(25-20)26(18(27)11-22-17)12-13-5-7-14(21)8-6-13/h2-11H,12H2,1H3,(H,23,24,25).
What are the key properties of 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one?
8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one has a molecular weight of 377.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pteridin-7-one is sourced from PubChem (CID 3233174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).