2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide

C28H32N6O — CID 156894432

IUPAC2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESCC(C)(C)c1ccc(N(c2cncnc2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C28H32N6O/c1-28(2,3)21-11-13-23(14-12-21)34(25-18-31-19-32-24(25)16-29)26(20-8-7-15-30-17-20)27(35)33-22-9-5-4-6-10-22/h7-8,11-15,17-19,22,26H,4-6,9-10H2,1-3H3,(H,33,35)
InChIKeyXCKQODZWVGFQSM-UHFFFAOYSA-N
MW468.61 g/mol
LogP5.37
Rot. Bonds6

About 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide

2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 156894432) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
PubChem CID156894432
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESCC(C)(C)c1ccc(N(c2cncnc2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C28H32N6O/c1-28(2,3)21-11-13-23(14-12-21)34(25-18-31-19-32-24(25)16-29)26(20-8-7-15-30-17-20)27(35)33-22-9-5-4-6-10-22/h7-8,11-15,17-19,22,26H,4-6,9-10H2,1-3H3,(H,33,35)
InChIKeyXCKQODZWVGFQSM-UHFFFAOYSA-N
XLogP5.37
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butyl-N-(5-cyano-1,2,4-thiadiazol-3-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 166040152
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115
(3S,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3,4-dihydroxypyrrolidine-2-carboxamide
CID 166040324
2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 168791167
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015
N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040170
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide
CID 166799377
N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156893518
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide;N-(4-tert-butylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 157344591
(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-oxopyrrolidine-2-carboxamide
CID 166040529
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
CID 156893029

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 156894432) is 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is CC(C)(C)c1ccc(N(c2cncnc2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The InChIKey is XCKQODZWVGFQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-28(2,3)21-11-13-23(14-12-21)34(25-18-31-19-32-24(25)16-29)26(20-8-7-15-30-17-20)27(35)33-22-9-5-4-6-10-22/h7-8,11-15,17-19,22,26H,4-6,9-10H2,1-3H3,(H,33,35).
What are the key properties of 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 468.61 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 156894432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).