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

C21H23N7O2 — CID 90419178

IUPAC4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3cc(C(=O)NC)cc(OC)c3C#N)cn2)cn1
InChIInChI=1S/C21H23N7O2/c1-4-28-13-17(12-26-28)27-21-24-10-14(11-25-21)5-6-15-7-16(20(29)23-2)8-19(30-3)18(15)9-22/h7-8,10-13H,4-6H2,1-3H3,(H,23,29)(H,24,25,27)
InChIKeyDEPYBXGRPPMVND-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.46
Rot. Bonds8

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

4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 90419178) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID90419178
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3cc(C(=O)NC)cc(OC)c3C#N)cn2)cn1
InChIInChI=1S/C21H23N7O2/c1-4-28-13-17(12-26-28)27-21-24-10-14(11-25-21)5-6-15-7-16(20(29)23-2)8-19(30-3)18(15)9-22/h7-8,10-13H,4-6H2,1-3H3,(H,23,29)(H,24,25,27)
InChIKeyDEPYBXGRPPMVND-UHFFFAOYSA-N
XLogP2.46
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719
4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide
CID 85469322
4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 86304980
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
1-[3-[2-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158241282
3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 90435352
3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 90419178) is 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CCn1cc(Nc2ncc(CCc3cc(C(=O)NC)cc(OC)c3C#N)cn2)cn1.
What is the InChIKey of 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is DEPYBXGRPPMVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-4-28-13-17(12-26-28)27-21-24-10-14(11-25-21)5-6-15-7-16(20(29)23-2)8-19(30-3)18(15)9-22/h7-8,10-13H,4-6H2,1-3H3,(H,23,29)(H,24,25,27).
What are the key properties of 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 405.46 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 90419178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).