N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one

C56H79ClN10O3 — CID 159325639

IUPACN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3ccc(-c4ccccc4)cn3)C2)N=C1N.Cc1cc(C(=O)N[C@@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)cc(Cl)n1
InChIInChI=1S/C30H41N5O.C26H38ClN5O2/c1-35-28(36)30(34-29(35)31,18-17-22-9-4-2-5-10-22)20-23-11-8-14-26(19-23)33-27-16-15-25(21-32-27)24-12-6-3-7-13-24;1-17-13-20(15-22(27)29-17)23(33)30-21-10-6-9-19(14-21)16-26(24(34)32(2)25(28)31-26)12-11-18-7-4-3-5-8-18/h3,6-7,12-13,15-16,21-23,26H,2,4-5,8-11,14,17-20H2,1H3,(H2,31,34)(H,32,33);13,15,18-19,21H,3-12,14,16H2,1-2H3,(H2,28,31)(H,30,33)/t23-,26+,30+;19-,21+,26+/m00/s1
InChIKeyLEIFBJCVEMHEEH-QOTZWYJISA-N
MW975.77 g/mol
LogP10.60
Rot. Bonds15

About N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one

N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one (PubChem CID 159325639) has the molecular formula C56H79ClN10O3 and a molecular weight of 975.77 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one
PubChem CID159325639
Molecular FormulaC56H79ClN10O3
Molecular Weight975.77 g/mol
Exact Mass974.60
IUPAC NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3ccc(-c4ccccc4)cn3)C2)N=C1N.Cc1cc(C(=O)N[C@@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)cc(Cl)n1
InChIInChI=1S/C30H41N5O.C26H38ClN5O2/c1-35-28(36)30(34-29(35)31,18-17-22-9-4-2-5-10-22)20-23-11-8-14-26(19-23)33-27-16-15-25(21-32-27)24-12-6-3-7-13-24;1-17-13-20(15-22(27)29-17)23(33)30-21-10-6-9-19(14-21)16-26(24(34)32(2)25(28)31-26)12-11-18-7-4-3-5-8-18/h3,6-7,12-13,15-16,21-23,26H,2,4-5,8-11,14,17-20H2,1H3,(H2,31,34)(H,32,33);13,15,18-19,21H,3-12,14,16H2,1-2H3,(H2,28,31)(H,30,33)/t23-,26+,30+;19-,21+,26+/m00/s1
InChIKeyLEIFBJCVEMHEEH-QOTZWYJISA-N
XLogP10.60
TPSA184.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.77
LogP ≤ 510.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 46901544
N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 10347471
N-[(2S)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 44393407
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyridin-2-ylpiperidine-1,4-dicarboxamide
CID 137636959
2''-Cyclohexylamino-6-(3,3-dimethylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899722
DYRKs-IN-2
CID 57524491
5-(3-chloroanilino)-N-[2-(dimethylamino)ethyl]benzo[c][2,6]naphthyridine-8-carboxamide
CID 156861584
2-[2-[(4-Aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 66937229
(2S)-N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 68405140
N-[(2S)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[[2-methoxyethyl(methyl)amino]methyl]phenyl]benzamide
CID 44393223
N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[[2-methoxyethyl(methyl)amino]methyl]phenyl]benzamide
CID 44393254
N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(N,N-dimethylcarbamimidoyl)benzamide
CID 44393323

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one?
The IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one (CID 159325639) is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one.
What is the SMILES notation for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one?
The canonical SMILES for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3ccc(-c4ccccc4)cn3)C2)N=C1N.Cc1cc(C(=O)N[C@@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)cc(Cl)n1.
What is the InChIKey of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one?
The InChIKey is LEIFBJCVEMHEEH-QOTZWYJISA-N. The full InChI is InChI=1S/C30H41N5O.C26H38ClN5O2/c1-35-28(36)30(34-29(35)31,18-17-22-9-4-2-5-10-22)20-23-11-8-14-26(19-23)33-27-16-15-25(21-32-27)24-12-6-3-7-13-24;1-17-13-20(15-22(27)29-17)23(33)30-21-10-6-9-19(14-21)16-26(24(34)32(2)25(28)31-26)12-11-18-7-4-3-5-8-18/h3,6-7,12-13,15-16,21-23,26H,2,4-5,8-11,14,17-20H2,1H3,(H2,31,34)(H,32,33);13,15,18-19,21H,3-12,14,16H2,1-2H3,(H2,28,31)(H,30,33)/t23-,26+,30+;19-,21+,26+/m00/s1.
What are the key properties of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one?
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one has a molecular weight of 975.77 g/mol, XLogP of 10.60, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloro-6-methylpyridine-4-carboxamide;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-[(5-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]imidazol-4-one is sourced from PubChem (CID 159325639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).