3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea

C118H124ClF3N22O8S — CID 160993813

IUPAC3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea
SMILESCC(=O)N1CCN(C(=O)c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)CC1.CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@H]2CCN(C3CCCCC3)C2)C1=O.CN1C(=O)C[C@@](C)(c2cc(-c3cccs3)ccn2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H29N5O3.C27H33ClN4O.C26H26FN5O2.C21H20F2N4O.C15H16N4OS/c1-21(35)32-15-17-33(18-16-32)26(36)23-10-8-9-22(19-23)20-34-27(37)29(31-28(34)30,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-27(22-9-5-7-20(15-22)21-8-6-10-23(28)16-21)25(33)32(26(29)30-27)18-19-13-14-31(17-19)24-11-3-2-4-12-24;27-21-13-15-22(16-14-21)30-25(34)29-17-7-8-18-32-23(33)26(31-24(32)28,19-9-3-1-4-10-19)20-11-5-2-6-12-20;1-20(16-6-4-5-13(11-16)12-24)17(18(28)27(3)19(25)26-20)14-7-9-15(10-8-14)21(2,22)23;1-15(9-13(20)19(2)14(16)18-15)12-8-10(5-6-17-12)11-4-3-7-21-11/h2-14,19H,15-18,20H2,1H3,(H2,30,31);5-10,15-16,19,24H,2-4,11-14,17-18H2,1H3,(H2,29,30);1-6,9-16H,7-8,17-18H2,(H2,28,31)(H2,29,30,34);4-11,17H,1-3H3,(H2,25,26);3-8H,9H2,1-2H3,(H2,16,18)/t;19-,27?;;17-,20+;15-/m.0.00/s1
InChIKeyTUZBZFYUWDIPSJ-RKHHALIVSA-N
MW2102.95 g/mol
LogP17.11
Rot. Bonds23

About 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea

3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea (PubChem CID 160993813) has the molecular formula C118H124ClF3N22O8S and a molecular weight of 2102.95 g/mol. Its IUPAC name is 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea
PubChem CID160993813
Molecular FormulaC118H124ClF3N22O8S
Molecular Weight2102.95 g/mol
Exact Mass2100.93
IUPAC Name3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea
SMILESCC(=O)N1CCN(C(=O)c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)CC1.CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@H]2CCN(C3CCCCC3)C2)C1=O.CN1C(=O)C[C@@](C)(c2cc(-c3cccs3)ccn2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H29N5O3.C27H33ClN4O.C26H26FN5O2.C21H20F2N4O.C15H16N4OS/c1-21(35)32-15-17-33(18-16-32)26(36)23-10-8-9-22(19-23)20-34-27(37)29(31-28(34)30,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-27(22-9-5-7-20(15-22)21-8-6-10-23(28)16-21)25(33)32(26(29)30-27)18-19-13-14-31(17-19)24-11-3-2-4-12-24;27-21-13-15-22(16-14-21)30-25(34)29-17-7-8-18-32-23(33)26(31-24(32)28,19-9-3-1-4-10-19)20-11-5-2-6-12-20;1-20(16-6-4-5-13(11-16)12-24)17(18(28)27(3)19(25)26-20)14-7-9-15(10-8-14)21(2,22)23;1-15(9-13(20)19(2)14(16)18-15)12-8-10(5-6-17-12)11-4-3-7-21-11/h2-14,19H,15-18,20H2,1H3,(H2,30,31);5-10,15-16,19,24H,2-4,11-14,17-18H2,1H3,(H2,29,30);1-6,9-16H,7-8,17-18H2,(H2,28,31)(H2,29,30,34);4-11,17H,1-3H3,(H2,25,26);3-8H,9H2,1-2H3,(H2,16,18)/t;19-,27?;;17-,20+;15-/m.0.00/s1
InChIKeyTUZBZFYUWDIPSJ-RKHHALIVSA-N
XLogP17.11
TPSA415.12 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002102.95
LogP ≤ 517.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea (CID 160993813) is 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea is CC(=O)N1CCN(C(=O)c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)CC1.CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@H]2CCN(C3CCCCC3)C2)C1=O.CN1C(=O)C[C@@](C)(c2cc(-c3cccs3)ccn2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea?
The InChIKey is TUZBZFYUWDIPSJ-RKHHALIVSA-N. The full InChI is InChI=1S/C29H29N5O3.C27H33ClN4O.C26H26FN5O2.C21H20F2N4O.C15H16N4OS/c1-21(35)32-15-17-33(18-16-32)26(36)23-10-8-9-22(19-23)20-34-27(37)29(31-28(34)30,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-27(22-9-5-7-20(15-22)21-8-6-10-23(28)16-21)25(33)32(26(29)30-27)18-19-13-14-31(17-19)24-11-3-2-4-12-24;27-21-13-15-22(16-14-21)30-25(34)29-17-7-8-18-32-23(33)26(31-24(32)28,19-9-3-1-4-10-19)20-11-5-2-6-12-20;1-20(16-6-4-5-13(11-16)12-24)17(18(28)27(3)19(25)26-20)14-7-9-15(10-8-14)21(2,22)23;1-15(9-13(20)19(2)14(16)18-15)12-8-10(5-6-17-12)11-4-3-7-21-11/h2-14,19H,15-18,20H2,1H3,(H2,30,31);5-10,15-16,19,24H,2-4,11-14,17-18H2,1H3,(H2,29,30);1-6,9-16H,7-8,17-18H2,(H2,28,31)(H2,29,30,34);4-11,17H,1-3H3,(H2,25,26);3-8H,9H2,1-2H3,(H2,16,18)/t;19-,27?;;17-,20+;15-/m.0.00/s1.
What are the key properties of 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea?
3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea has a molecular weight of 2102.95 g/mol, XLogP of 17.11, 23 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-methylimidazol-4-one;3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-2-yl-2-pyridinyl)-5H-pyrimidin-4-one;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 160993813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).