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

C24H29FN6O2 — CID 160970168

IUPAC1-[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
SMILESCCC(=O)c1cc(CCc2cnc(Nc3cnn([C@H]4CCN(C)C4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H29FN6O2/c1-4-21(32)18-9-17(23(25)22(10-18)33-3)6-5-16-11-26-24(27-12-16)29-19-13-28-31(14-19)20-7-8-30(2)15-20/h9-14,20H,4-8,15H2,1-3H3,(H,26,27,29)/t20-/m0/s1
InChIKeyIYBBSPHVXSEFKX-FQEVSTJZSA-N
MW452.53 g/mol
LogP3.82
Rot. Bonds9

About 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

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 (PubChem CID 160970168) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID160970168
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-[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
SMILESCCC(=O)c1cc(CCc2cnc(Nc3cnn([C@H]4CCN(C)C4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H29FN6O2/c1-4-21(32)18-9-17(23(25)22(10-18)33-3)6-5-16-11-26-24(27-12-16)29-19-13-28-31(14-19)20-7-8-30(2)15-20/h9-14,20H,4-8,15H2,1-3H3,(H,26,27,29)/t20-/m0/s1
InChIKeyIYBBSPHVXSEFKX-FQEVSTJZSA-N
XLogP3.82
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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
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-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
2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159025219
1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158551159
1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 162030604
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-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 147967394
tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 90163899
4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1cc(CCc2cnc(Nc3cnn([C@H]4CCN(C)C4)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is IYBBSPHVXSEFKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-4-21(32)18-9-17(23(25)22(10-18)33-3)6-5-16-11-26-24(27-12-16)29-19-13-28-31(14-19)20-7-8-30(2)15-20/h9-14,20H,4-8,15H2,1-3H3,(H,26,27,29)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.53 g/mol, XLogP of 3.82, 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-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one is sourced from PubChem (CID 160970168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).