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

C23H27FN6O2 — CID 160824966

IUPAC1-[4-fluoro-3-methoxy-5-[2-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3cnn(C4CN(C)C4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C23H27FN6O2/c1-4-20(31)17-7-16(22(24)21(8-17)32-3)6-5-15-9-25-23(26-10-15)28-18-11-27-30(12-18)19-13-29(2)14-19/h7-12,19H,4-6,13-14H2,1-3H3,(H,25,26,28)
InChIKeySGAOKEKOJPZIID-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.43
Rot. Bonds9

About 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

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 (PubChem CID 160824966) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-fluoro-3-methoxy-5-[2-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
PubChem CID160824966
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name1-[4-fluoro-3-methoxy-5-[2-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3cnn(C4CN(C)C4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C23H27FN6O2/c1-4-20(31)17-7-16(22(24)21(8-17)32-3)6-5-15-9-25-23(26-10-15)28-18-11-27-30(12-18)19-13-29(2)14-19/h7-12,19H,4-6,13-14H2,1-3H3,(H,25,26,28)
InChIKeySGAOKEKOJPZIID-UHFFFAOYSA-N
XLogP3.43
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[3-[2-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158241282
3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 118687855
2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159025219
3-[4-[[5-[2-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 90419147
1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 162030604
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-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
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-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719
1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158551159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1cc(CCc2cnc(Nc3cnn(C4CN(C)C4)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is SGAOKEKOJPZIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-4-20(31)17-7-16(22(24)21(8-17)32-3)6-5-15-9-25-23(26-10-15)28-18-11-27-30(12-18)19-13-29(2)14-19/h7-12,19H,4-6,13-14H2,1-3H3,(H,25,26,28).
What are the key properties of 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?
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 has a molecular weight of 438.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160824966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).