4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide

C21H25FN6O3 — CID 90435719

IUPAC4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(CCOC)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C21H25FN6O3/c1-23-20(29)16-8-15(19(22)18(9-16)31-3)5-4-14-10-24-21(25-11-14)27-17-12-26-28(13-17)6-7-30-2/h8-13H,4-7H2,1-3H3,(H,23,29)(H,24,25,27)
InChIKeyPKELQDHBPOAGHB-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.36
Rot. Bonds10

About 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide

4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide (PubChem CID 90435719) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
PubChem CID90435719
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(CCOC)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C21H25FN6O3/c1-23-20(29)16-8-15(19(22)18(9-16)31-3)5-4-14-10-24-21(25-11-14)27-17-12-26-28(13-17)6-7-30-2/h8-13H,4-7H2,1-3H3,(H,23,29)(H,24,25,27)
InChIKeyPKELQDHBPOAGHB-UHFFFAOYSA-N
XLogP2.36
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 90419178
4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide
CID 85469322
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
4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 130206669
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
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-[3-[2-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158241282
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-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 86304980
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
3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 90435352

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide?
The IUPAC name of 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide (CID 90435719) is 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide?
The canonical SMILES for 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3cnn(CCOC)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide?
The InChIKey is PKELQDHBPOAGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-23-20(29)16-8-15(19(22)18(9-16)31-3)5-4-14-10-24-21(25-11-14)27-17-12-26-28(13-17)6-7-30-2/h8-13H,4-7H2,1-3H3,(H,23,29)(H,24,25,27).
What are the key properties of 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide?
4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide has a molecular weight of 428.47 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 90435719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).