1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one

C25H24FN5O2 — CID 162030604

IUPAC1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3ccc(-n4cccn4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C25H24FN5O2/c1-3-22(32)19-13-18(24(26)23(14-19)33-2)6-5-17-15-27-25(28-16-17)30-20-7-9-21(10-8-20)31-12-4-11-29-31/h4,7-16H,3,5-6H2,1-2H3,(H,27,28,30)
InChIKeyYVYXESFCJYBSTA-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.93
Rot. Bonds9

About 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one

1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one (PubChem CID 162030604) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
PubChem CID162030604
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3ccc(-n4cccn4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C25H24FN5O2/c1-3-22(32)19-13-18(24(26)23(14-19)33-2)6-5-17-15-27-25(28-16-17)30-20-7-9-21(10-8-20)31-12-4-11-29-31/h4,7-16H,3,5-6H2,1-2H3,(H,27,28,30)
InChIKeyYVYXESFCJYBSTA-UHFFFAOYSA-N
XLogP4.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 147967394
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-[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
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
3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-N,5-dimethoxybenzamide
CID 86304475
1-[4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]propan-1-one
CID 147378161
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
4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719
1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158882074
1-[3-[[2-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158224131
1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 153245654

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one (CID 162030604) is 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one is CCC(=O)c1cc(CCc2cnc(Nc3ccc(-n4cccn4)cc3)nc2)c(F)c(OC)c1.
What is the InChIKey of 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The InChIKey is YVYXESFCJYBSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-3-22(32)19-13-18(24(26)23(14-19)33-2)6-5-17-15-27-25(28-16-17)30-20-7-9-21(10-8-20)31-12-4-11-29-31/h4,7-16H,3,5-6H2,1-2H3,(H,27,28,30).
What are the key properties of 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one has a molecular weight of 445.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one is sourced from PubChem (CID 162030604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).