(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

C26H32N8O — CID 59122176

IUPAC(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
SMILES[C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3ccnc3)nc(NCC)n2)cc1
InChIInChI=1S/C26H32N8O/c1-3-29-26-32-23(16-24(33-26)34-14-13-28-18-34)31-22(15-19-7-5-4-6-8-19)25(35)30-17-20-9-11-21(27-2)12-10-20/h9-14,16,18-19,22H,3-8,15,17H2,1H3,(H,30,35)(H2,29,31,32,33)/t22-/m1/s1
InChIKeyVLINCYIQISNKNR-JOCHJYFZSA-N
MW472.60 g/mol
LogP4.71
Rot. Bonds10

About (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (PubChem CID 59122176) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
PubChem CID59122176
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
SMILES[C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3ccnc3)nc(NCC)n2)cc1
InChIInChI=1S/C26H32N8O/c1-3-29-26-32-23(16-24(33-26)34-14-13-28-18-34)31-22(15-19-7-5-4-6-8-19)25(35)30-17-20-9-11-21(27-2)12-10-20/h9-14,16,18-19,22H,3-8,15,17H2,1H3,(H,30,35)(H2,29,31,32,33)/t22-/m1/s1
InChIKeyVLINCYIQISNKNR-JOCHJYFZSA-N
XLogP4.71
TPSA101.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclohexyl-2-[[6-imidazol-1-yl-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814615
3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814684
3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814589
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 59122297
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122086
(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122364
(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122359
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
(2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59122142
3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565
(2R)-3-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122362
3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814614

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?
The IUPAC name of (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (CID 59122176) is (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.
What is the SMILES notation for (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?
The canonical SMILES for (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3ccnc3)nc(NCC)n2)cc1.
What is the InChIKey of (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?
The InChIKey is VLINCYIQISNKNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N8O/c1-3-29-26-32-23(16-24(33-26)34-14-13-28-18-34)31-22(15-19-7-5-4-6-8-19)25(35)30-17-20-9-11-21(27-2)12-10-20/h9-14,16,18-19,22H,3-8,15,17H2,1H3,(H,30,35)(H2,29,31,32,33)/t22-/m1/s1.
What are the key properties of (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?
(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide has a molecular weight of 472.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is sourced from PubChem (CID 59122176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).