2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone

C25H22FN5O2 — CID 157095064

IUPAC2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
SMILESCC#CCOc1cnc(C(=O)Cc2ccc(F)c(C3(C)Cc4ccncc4C(N)=N3)c2)cn1
InChIInChI=1S/C25H22FN5O2/c1-3-4-9-33-23-15-29-21(14-30-23)22(32)11-16-5-6-20(26)19(10-16)25(2)12-17-7-8-28-13-18(17)24(27)31-25/h5-8,10,13-15H,9,11-12H2,1-2H3,(H2,27,31)
InChIKeyAFCOLKBZBQFQBF-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.02
Rot. Bonds6

About 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone

2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 157095064) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
PubChem CID157095064
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
SMILESCC#CCOc1cnc(C(=O)Cc2ccc(F)c(C3(C)Cc4ccncc4C(N)=N3)c2)cn1
InChIInChI=1S/C25H22FN5O2/c1-3-4-9-33-23-15-29-21(14-30-23)22(32)11-16-5-6-20(26)19(10-16)25(2)12-17-7-8-28-13-18(17)24(27)31-25/h5-8,10,13-15H,9,11-12H2,1-2H3,(H2,27,31)
InChIKeyAFCOLKBZBQFQBF-UHFFFAOYSA-N
XLogP3.02
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 56969155
2-amino-6-[2-fluoro-5-[2-oxo-2-(5-pent-2-ynoxypyrazin-2-yl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448672
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 159205323
1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one
CID 158316811
2-amino-6-[2-fluoro-5-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449345
2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448454
2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449034
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(cyclopropylmethoxy)pyrazin-2-yl]ethanone
CID 160733650
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone;methane
CID 161326096
6-[2-[3-(5-amino-3-fluoro-7-methyl-8H-1,6-naphthyridin-7-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 157480528
(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161162545

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone (CID 157095064) is 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone is CC#CCOc1cnc(C(=O)Cc2ccc(F)c(C3(C)Cc4ccncc4C(N)=N3)c2)cn1.
What is the InChIKey of 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone?
The InChIKey is AFCOLKBZBQFQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-3-4-9-33-23-15-29-21(14-30-23)22(32)11-16-5-6-20(26)19(10-16)25(2)12-17-7-8-28-13-18(17)24(27)31-25/h5-8,10,13-15H,9,11-12H2,1-2H3,(H2,27,31).
What are the key properties of 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone?
2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 443.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 157095064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).