4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C22H25ClN6O2 — CID 86304980

IUPAC4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C4CCC4)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C22H25ClN6O2/c1-24-21(30)16-8-15(20(23)19(9-16)31-2)7-6-14-10-25-22(26-11-14)28-17-12-27-29(13-17)18-4-3-5-18/h8-13,18H,3-7H2,1-2H3,(H,24,30)(H,25,26,28)
InChIKeyGPHZVPZQBUXSSM-UHFFFAOYSA-N
MW440.94 g/mol
LogP3.95
Rot. Bonds8

About 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 86304980) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID86304980
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C4CCC4)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C22H25ClN6O2/c1-24-21(30)16-8-15(20(23)19(9-16)31-2)7-6-14-10-25-22(26-11-14)28-17-12-27-29(13-17)18-4-3-5-18/h8-13,18H,3-7H2,1-2H3,(H,24,30)(H,25,26,28)
InChIKeyGPHZVPZQBUXSSM-UHFFFAOYSA-N
XLogP3.95
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-fluoro-3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 90419147
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-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 118899426
4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719
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-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 90419178
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-[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
4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methyl-2H-azet-1-ium-3-ylidene)amino]pyrimidin-5-yl]ethyl]benzamide
CID 123382834
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 86304980) is 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3cnn(C4CCC4)c3)nc2)c(Cl)c(OC)c1.
What is the InChIKey of 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is GPHZVPZQBUXSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-24-21(30)16-8-15(20(23)19(9-16)31-2)7-6-14-10-25-22(26-11-14)28-17-12-27-29(13-17)18-4-3-5-18/h8-13,18H,3-7H2,1-2H3,(H,24,30)(H,25,26,28).
What are the key properties of 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 440.94 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 86304980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).