1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one

C21H21ClFN5O2 — CID 159425555

IUPAC1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(OC)c(Cl)c(/C=C/c2cnc(Nc3cnn(CC)c3)nc2)c1F
InChIInChI=1S/C21H21ClFN5O2/c1-4-17(29)16-8-18(30-3)19(22)15(20(16)23)7-6-13-9-24-21(25-10-13)27-14-11-26-28(5-2)12-14/h6-12H,4-5H2,1-3H3,(H,24,25,27)/b7-6+
InChIKeyLQHMYQCPSGTCKM-VOTSOKGWSA-N
MW429.88 g/mol
LogP5.00
Rot. Bonds8

About 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one

1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one (PubChem CID 159425555) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one
PubChem CID159425555
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(OC)c(Cl)c(/C=C/c2cnc(Nc3cnn(CC)c3)nc2)c1F
InChIInChI=1S/C21H21ClFN5O2/c1-4-17(29)16-8-18(30-3)19(22)15(20(16)23)7-6-13-9-24-21(25-10-13)27-14-11-26-28(5-2)12-14/h6-12H,4-5H2,1-3H3,(H,24,25,27)/b7-6+
InChIKeyLQHMYQCPSGTCKM-VOTSOKGWSA-N
XLogP5.00
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]propan-1-one
CID 147378161
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
N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine
CID 90435320
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-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 90419178
4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719
3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 90435352
2-[(1-ethylpyrazol-4-yl)amino]-4-[(4-hydroxy-3-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 165112296
4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide
CID 85469322
3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 90166230
1-[4-fluoro-3-methoxy-5-[2-[2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 160970168

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one (CID 159425555) is 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one is CCC(=O)c1cc(OC)c(Cl)c(/C=C/c2cnc(Nc3cnn(CC)c3)nc2)c1F.
What is the InChIKey of 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one?
The InChIKey is LQHMYQCPSGTCKM-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-4-17(29)16-8-18(30-3)19(22)15(20(16)23)7-6-13-9-24-21(25-10-13)27-14-11-26-28(5-2)12-14/h6-12H,4-5H2,1-3H3,(H,24,25,27)/b7-6+.
What are the key properties of 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one?
1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one has a molecular weight of 429.88 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one is sourced from PubChem (CID 159425555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).