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

C63H75FN12O5S — CID 159014296

IUPACN-[(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
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccnc3)C2)N=C1N.COc1cccc(-c2ccc3c(c2)[C@]2(CCC3)CC(=O)N(C)C(N)=N2)c1
InChIInChI=1S/C25H37N5O2.C21H23N3O2.C17H15FN4OS/c1-30-23(32)25(29-24(30)26,13-12-18-7-3-2-4-8-18)16-19-9-5-11-21(15-19)28-22(31)20-10-6-14-27-17-20;1-24-19(25)13-21(23-20(24)22)10-4-6-14-8-9-16(12-18(14)21)15-5-3-7-17(11-15)26-2;1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h6,10,14,17-19,21H,2-5,7-9,11-13,15-16H2,1H3,(H2,26,29)(H,28,31);3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H2,22,23);3-6,9H,7H2,1-2H3,(H2,20,21)/t19-,21+,25+;21-;17-/m000/s1
InChIKeyJSWUMRCQNUPMKI-CFEYJKPKSA-N
MW1131.44 g/mol
LogP9.53
Rot. Bonds11

About 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

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 (PubChem CID 159014296) has the molecular formula C63H75FN12O5S and a molecular weight of 1131.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159014296
Molecular FormulaC63H75FN12O5S
Molecular Weight1131.44 g/mol
Exact Mass1130.57
IUPAC NameN-[(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
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccnc3)C2)N=C1N.COc1cccc(-c2ccc3c(c2)[C@]2(CCC3)CC(=O)N(C)C(N)=N2)c1
InChIInChI=1S/C25H37N5O2.C21H23N3O2.C17H15FN4OS/c1-30-23(32)25(29-24(30)26,13-12-18-7-3-2-4-8-18)16-19-9-5-11-21(15-19)28-22(31)20-10-6-14-27-17-20;1-24-19(25)13-21(23-20(24)22)10-4-6-14-8-9-16(12-18(14)21)15-5-3-7-17(11-15)26-2;1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h6,10,14,17-19,21H,2-5,7-9,11-13,15-16H2,1H3,(H2,26,29)(H,28,31);3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H2,22,23);3-6,9H,7H2,1-2H3,(H2,20,21)/t19-,21+,25+;21-;17-/m000/s1
InChIKeyJSWUMRCQNUPMKI-CFEYJKPKSA-N
XLogP9.53
TPSA251.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.44
LogP ≤ 59.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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 158830010
(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
(5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3R)-3-(cyclopropylmethylamino)cyclohexyl]methyl]-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-fluorophenyl)phenyl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 158253511
(5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
CID 158816037
3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one
CID 160793246
2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(cyclopropylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-methylpyridine-3-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 161120470
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide
CID 11496530
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 59262469
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-4-chlorobenzamide
CID 59262388
N-[3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-fluoropyridine-3-carboxamide
CID 143244170
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide
CID 59262439
(6S)-2-amino-6-[4-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59262406

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]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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccnc3)C2)N=C1N.COc1cccc(-c2ccc3c(c2)[C@]2(CCC3)CC(=O)N(C)C(N)=N2)c1.
What is the InChIKey of 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?
The InChIKey is JSWUMRCQNUPMKI-CFEYJKPKSA-N. The full InChI is InChI=1S/C25H37N5O2.C21H23N3O2.C17H15FN4OS/c1-30-23(32)25(29-24(30)26,13-12-18-7-3-2-4-8-18)16-19-9-5-11-21(15-19)28-22(31)20-10-6-14-27-17-20;1-24-19(25)13-21(23-20(24)22)10-4-6-14-8-9-16(12-18(14)21)15-5-3-7-17(11-15)26-2;1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h6,10,14,17-19,21H,2-5,7-9,11-13,15-16H2,1H3,(H2,26,29)(H,28,31);3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H2,22,23);3-6,9H,7H2,1-2H3,(H2,20,21)/t19-,21+,25+;21-;17-/m000/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]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?
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 has a molecular weight of 1131.44 g/mol, XLogP of 9.53, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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]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 is sourced from PubChem (CID 159014296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).