methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate

C27H34N4O4 — CID 58317555

IUPACmethyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(N[C@@H]2CCCC[C@@H]2CC(=O)OC(C)(C)C)nc1Nc1cccc(C)c1
InChIInChI=1S/C27H34N4O4/c1-17-9-8-11-20(13-17)29-25-24(26(33)34-5)19(16-28)14-22(31-25)30-21-12-7-6-10-18(21)15-23(32)35-27(2,3)4/h8-9,11,13-14,18,21H,6-7,10,12,15H2,1-5H3,(H2,29,30,31)/t18-,21-/m1/s1
InChIKeyFZHQWDABWLZVOA-WIYYLYMNSA-N
MW478.59 g/mol
LogP5.49
Rot. Bonds7

About methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate

methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate (PubChem CID 58317555) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate
PubChem CID58317555
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Namemethyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(N[C@@H]2CCCC[C@@H]2CC(=O)OC(C)(C)C)nc1Nc1cccc(C)c1
InChIInChI=1S/C27H34N4O4/c1-17-9-8-11-20(13-17)29-25-24(26(33)34-5)19(16-28)14-22(31-25)30-21-12-7-6-10-18(21)15-23(32)35-27(2,3)4/h8-9,11,13-14,18,21H,6-7,10,12,15H2,1-5H3,(H2,29,30,31)/t18-,21-/m1/s1
InChIKeyFZHQWDABWLZVOA-WIYYLYMNSA-N
XLogP5.49
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate
CID 58317636
tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate
CID 58317654
methyl 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3H-benzimidazol-5-ylamino)-4-cyanopyridine-3-carboxylate
CID 134528619
ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate
CID 58317681
[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67240333
methyl 6-chloro-4-cyano-2-(3-methylsulfanylanilino)pyridine-3-carboxylate
CID 58317663
tert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 86654736
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
methyl 2-[2-(3-methylphenyl)cycloheptyl]acetate
CID 82245972
methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate
CID 88940219
[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238540
6-[[(1R)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 163538424

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate (CID 58317555) is methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate is COC(=O)c1c(C#N)cc(N[C@@H]2CCCC[C@@H]2CC(=O)OC(C)(C)C)nc1Nc1cccc(C)c1.
What is the InChIKey of methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate?
The InChIKey is FZHQWDABWLZVOA-WIYYLYMNSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17-9-8-11-20(13-17)29-25-24(26(33)34-5)19(16-28)14-22(31-25)30-21-12-7-6-10-18(21)15-23(32)35-27(2,3)4/h8-9,11,13-14,18,21H,6-7,10,12,15H2,1-5H3,(H2,29,30,31)/t18-,21-/m1/s1.
What are the key properties of methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate?
methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58317555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).