(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one

C68H77F3N12O4S — CID 158392214

IUPAC(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESC=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(OC(F)(F)F)c2)cs1.CN1C(=O)C(c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3nccc4ccccc34)C2)N=C1N
InChIInChI=1S/C28H39N5O.C20H20F3N3O2S.C20H18N4O/c1-33-26(34)28(32-27(33)29,16-14-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)31-25-24-13-6-5-11-22(24)15-17-30-25;1-4-6-15-17(27)26(3)18(24)25-19(15,2)16-10-13(11-29-16)12-7-5-8-14(9-12)28-20(21,22)23;1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h5-6,11,13,15,17,20-21,23H,2-4,7-10,12,14,16,18-19H2,1H3,(H2,29,32)(H,30,31);4-5,7-11,15H,1,6H2,2-3H3,(H2,24,25);2-7,10-11,16H,8-9H2,1H3,(H2,22,23)/t21-,23+,28+;15-,19-;/m00./s1
InChIKeyGXCHRRQSEUUWJO-NQCMFHRSSA-N
MW1215.50 g/mol
LogP12.61
Rot. Bonds15

About (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one

(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 158392214) has the molecular formula C68H77F3N12O4S and a molecular weight of 1215.50 g/mol. Its IUPAC name is (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID158392214
Molecular FormulaC68H77F3N12O4S
Molecular Weight1215.50 g/mol
Exact Mass1214.59
IUPAC Name(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESC=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(OC(F)(F)F)c2)cs1.CN1C(=O)C(c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3nccc4ccccc34)C2)N=C1N
InChIInChI=1S/C28H39N5O.C20H20F3N3O2S.C20H18N4O/c1-33-26(34)28(32-27(33)29,16-14-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)31-25-24-13-6-5-11-22(24)15-17-30-25;1-4-6-15-17(27)26(3)18(24)25-19(15,2)16-10-13(11-29-16)12-7-5-8-14(9-12)28-20(21,22)23;1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h5-6,11,13,15,17,20-21,23H,2-4,7-10,12,14,16,18-19H2,1H3,(H2,29,32)(H,30,31);4-5,7-11,15H,1,6H2,2-3H3,(H2,24,25);2-7,10-11,16H,8-9H2,1H3,(H2,22,23)/t21-,23+,28+;15-,19-;/m00./s1
InChIKeyGXCHRRQSEUUWJO-NQCMFHRSSA-N
XLogP12.61
TPSA234.01 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.50
LogP ≤ 512.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one with MolForge

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Related Compounds

2-amino-3-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;2-amino-3-methyl-5-[3-(2-oxo-5-phenylpentyl)phenyl]-5-phenylimidazol-4-one;2-amino-3-methyl-5-phenyl-5-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]imidazol-4-one;2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dipropyl-3H-pyrrole-4-carboxamide;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-3-ylethyl)benzamide
CID 158097485
(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 161722036
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea
CID 158295407
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyridine-3-carboxamide;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one
CID 159014296
(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-[(4-methoxy-2-pyridinyl)amino]cyclohexyl]methyl]-3-methylimidazol-4-one;(6S)-2-amino-6-[4-(3-ethoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-[3-(5-methyl-3-pyridinyl)phenyl]-5-phenylimidazol-4-one
CID 159806110
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]phenyl]phenyl]-5-methylimidazol-4-one;5-[5-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]pyridine-3-carbonitrile;2-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]phenyl]acetonitrile;2-amino-5,5-diphenyl-3-(pyridin-4-ylmethyl)imidazol-4-one;2-amino-4-[[3-(3-methoxyphenyl)phenyl]methyl]-1-methyl-4H-imidazol-5-one
CID 159949040

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 158392214) is (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is C=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(OC(F)(F)F)c2)cs1.CN1C(=O)C(c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3nccc4ccccc34)C2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is GXCHRRQSEUUWJO-NQCMFHRSSA-N. The full InChI is InChI=1S/C28H39N5O.C20H20F3N3O2S.C20H18N4O/c1-33-26(34)28(32-27(33)29,16-14-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)31-25-24-13-6-5-11-22(24)15-17-30-25;1-4-6-15-17(27)26(3)18(24)25-19(15,2)16-10-13(11-29-16)12-7-5-8-14(9-12)28-20(21,22)23;1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h5-6,11,13,15,17,20-21,23H,2-4,7-10,12,14,16,18-19H2,1H3,(H2,29,32)(H,30,31);4-5,7-11,15H,1,6H2,2-3H3,(H2,24,25);2-7,10-11,16H,8-9H2,1H3,(H2,22,23)/t21-,23+,28+;15-,19-;/m00./s1.
What are the key properties of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 1215.50 g/mol, XLogP of 12.61, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(isoquinolin-1-ylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile;(5R,6S)-2-amino-3,6-dimethyl-5-prop-2-enyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 158392214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).