(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide

C115H108BrN23O9S2 — CID 161304256

IUPAC(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1ccco1)C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3c(-c4cnoc4)nn(C)c3c2)N=C1N.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)c1.NC1=NC(c2ccccc2)(c2cccc(-c3cccc(Br)c3)c2)C(=O)N1CC1CCNCC1
InChIInChI=1S/C29H26N4O3.C27H27BrN4O.C24H22N4O2S.C18H15N5OS.C17H18N6O2/c1-32(20-25-16-9-17-36-25)26(34)22-11-8-10-21(18-22)19-33-27(35)29(31-28(33)30,23-12-4-2-5-13-23)24-14-6-3-7-15-24;28-24-11-5-7-21(17-24)20-6-4-10-23(16-20)27(22-8-2-1-3-9-22)25(33)32(26(29)31-27)18-19-12-14-30-15-13-19;1-14-8-17(12-26-11-14)18-10-20(31-13-18)24(2)21(22(29)28(3)23(25)27-24)16-4-5-19-15(9-16)6-7-30-19;1-18(7-16(24)23(2)17(20)22-18)15-6-12-11-5-10(8-19)3-4-13(11)21-9-14(12)25-15;1-17(7-14(24)22(2)16(18)20-17)11-4-5-12-13(6-11)23(3)21-15(12)10-8-19-25-9-10/h2-18H,19-20H2,1H3,(H2,30,31);1-11,16-17,19,30H,12-15,18H2,(H2,29,31);4-13,21H,1-3H3,(H2,25,27);3-6,9H,7H2,1-2H3,(H2,20,22);4-6,8-9H,7H2,1-3H3,(H2,18,20)/t;;21?,24-;18-;17-/m..100/s1
InChIKeyVIAOAROOXUIORQ-JCPDBWOLSA-N
MW2100.32 g/mol
LogP17.65
Rot. Bonds18

About (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide

(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide (PubChem CID 161304256) has the molecular formula C115H108BrN23O9S2 and a molecular weight of 2100.32 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide
PubChem CID161304256
Molecular FormulaC115H108BrN23O9S2
Molecular Weight2100.32 g/mol
Exact Mass2097.73
IUPAC Name(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1ccco1)C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3c(-c4cnoc4)nn(C)c3c2)N=C1N.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)c1.NC1=NC(c2ccccc2)(c2cccc(-c3cccc(Br)c3)c2)C(=O)N1CC1CCNCC1
InChIInChI=1S/C29H26N4O3.C27H27BrN4O.C24H22N4O2S.C18H15N5OS.C17H18N6O2/c1-32(20-25-16-9-17-36-25)26(34)22-11-8-10-21(18-22)19-33-27(35)29(31-28(33)30,23-12-4-2-5-13-23)24-14-6-3-7-15-24;28-24-11-5-7-21(17-24)20-6-4-10-23(16-20)27(22-8-2-1-3-9-22)25(33)32(26(29)31-27)18-19-12-14-30-15-13-19;1-14-8-17(12-26-11-14)18-10-20(31-13-18)24(2)21(22(29)28(3)23(25)27-24)16-4-5-19-15(9-16)6-7-30-19;1-18(7-16(24)23(2)17(20)22-18)15-6-12-11-5-10(8-19)3-4-13(11)21-9-14(12)25-15;1-17(7-14(24)22(2)16(18)20-17)11-4-5-12-13(6-11)23(3)21-15(12)10-8-19-25-9-10/h2-18H,19-20H2,1H3,(H2,30,31);1-11,16-17,19,30H,12-15,18H2,(H2,29,31);4-13,21H,1-3H3,(H2,25,27);3-6,9H,7H2,1-2H3,(H2,20,22);4-6,8-9H,7H2,1-3H3,(H2,18,20)/t;;21?,24-;18-;17-/m..100/s1
InChIKeyVIAOAROOXUIORQ-JCPDBWOLSA-N
XLogP17.65
TPSA445.49 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002100.32
LogP ≤ 517.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide (CID 161304256) is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide is CN(Cc1ccco1)C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3c(-c4cnoc4)nn(C)c3c2)N=C1N.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)c1.NC1=NC(c2ccccc2)(c2cccc(-c3cccc(Br)c3)c2)C(=O)N1CC1CCNCC1.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide?
The InChIKey is VIAOAROOXUIORQ-JCPDBWOLSA-N. The full InChI is InChI=1S/C29H26N4O3.C27H27BrN4O.C24H22N4O2S.C18H15N5OS.C17H18N6O2/c1-32(20-25-16-9-17-36-25)26(34)22-11-8-10-21(18-22)19-33-27(35)29(31-28(33)30,23-12-4-2-5-13-23)24-14-6-3-7-15-24;28-24-11-5-7-21(17-24)20-6-4-10-23(16-20)27(22-8-2-1-3-9-22)25(33)32(26(29)31-27)18-19-12-14-30-15-13-19;1-14-8-17(12-26-11-14)18-10-20(31-13-18)24(2)21(22(29)28(3)23(25)27-24)16-4-5-19-15(9-16)6-7-30-19;1-18(7-16(24)23(2)17(20)22-18)15-6-12-11-5-10(8-19)3-4-13(11)21-9-14(12)25-15;1-17(7-14(24)22(2)16(18)20-17)11-4-5-12-13(6-11)23(3)21-15(12)10-8-19-25-9-10/h2-18H,19-20H2,1H3,(H2,30,31);1-11,16-17,19,30H,12-15,18H2,(H2,29,31);4-13,21H,1-3H3,(H2,25,27);3-6,9H,7H2,1-2H3,(H2,20,22);4-6,8-9H,7H2,1-3H3,(H2,18,20)/t;;21?,24-;18-;17-/m..100/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide?
(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide has a molecular weight of 2100.32 g/mol, XLogP of 17.65, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-bromophenyl)phenyl]-5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1,2-oxazol-4-yl)indazol-6-yl]-5H-pyrimidin-4-one;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 161304256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).