1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one

C21H20FN7O2 — CID 147967394

IUPAC1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3ccc4nnnn4c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C21H20FN7O2/c1-3-17(30)15-8-14(20(22)18(9-15)31-2)5-4-13-10-23-21(24-11-13)25-16-6-7-19-26-27-28-29(19)12-16/h6-12H,3-5H2,1-2H3,(H,23,24,25)
InChIKeyIQRKXGZKFDBBAT-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.18
Rot. Bonds8

About 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one

1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one (PubChem CID 147967394) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
PubChem CID147967394
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3ccc4nnnn4c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C21H20FN7O2/c1-3-17(30)15-8-14(20(22)18(9-15)31-2)5-4-13-10-23-21(24-11-13)25-16-6-7-19-26-27-28-29(19)12-16/h6-12H,3-5H2,1-2H3,(H,23,24,25)
InChIKeyIQRKXGZKFDBBAT-UHFFFAOYSA-N
XLogP3.18
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159025219
1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 162030604
4-fluoro-3-methoxy-N-methyl-5-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzamide
CID 85469085
1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 161400817
1-[3-[2-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158241282
1-[4-fluoro-3-methoxy-5-[2-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 160824966
1-[4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]propan-1-one
CID 147378161
1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158551159
3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719
3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide
CID 86304475
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide
CID 118687857

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one (CID 147967394) is 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one is CCC(=O)c1cc(CCc2cnc(Nc3ccc4nnnn4c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The InChIKey is IQRKXGZKFDBBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-3-17(30)15-8-14(20(22)18(9-15)31-2)5-4-13-10-23-21(24-11-13)25-16-6-7-19-26-27-28-29(19)12-16/h6-12H,3-5H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one has a molecular weight of 421.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one is sourced from PubChem (CID 147967394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).