(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one

C105H104N22O6S3 — CID 158538895

IUPAC(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESC/C=C/Cn1ncc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc21.CCn1cc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc2n1.CN1C(=O)C[C@@](C)(c2nc(-c3cccc(C#N)c3)cs2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CC2CC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(-c2cccc(CO)c2)c1
InChIInChI=1S/C29H25N3O2.C26H24N6OS.C17H21N5O.C17H19N3OS.C16H15N5OS/c30-28-31-29(25-13-3-1-4-14-25,26-15-5-2-6-16-26)27(34)32(28)19-21-9-7-11-23(17-21)24-12-8-10-22(18-24)20-33;1-4-32-14-19-11-18(8-9-21(19)30-32)23-24(33)31(3)25(28)29-26(23,2)22-12-20(15-34-22)17-7-5-6-16(10-17)13-27;1-4-5-8-22-14-9-13(7-6-12(14)11-19-22)17(2)10-15(23)21(3)16(18)20-17;1-17(13-4-5-14-12(8-13)6-7-22-14)9-15(21)20(16(18)19-17)10-11-2-3-11;1-16(7-13(22)21(2)15(18)20-16)14-19-12(9-23-14)11-5-3-4-10(6-11)8-17/h1-18,33H,19-20H2,(H2,30,31);5-12,14-15,23H,4H2,1-3H3,(H2,28,29);4-7,9,11H,8,10H2,1-3H3,(H2,18,20);4-8,11H,2-3,9-10H2,1H3,(H2,18,19);3-6,9H,7H2,1-2H3,(H2,18,20)/b;;5-4+;;/t;23-,26-;2*17-;16-/m.1000/s1
InChIKeyHOGWVWHSZKLSAI-NQFAPMBOSA-N
MW1866.34 g/mol
LogP16.04
Rot. Bonds18

About (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one

(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 158538895) has the molecular formula C105H104N22O6S3 and a molecular weight of 1866.34 g/mol. Its IUPAC name is (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID158538895
Molecular FormulaC105H104N22O6S3
Molecular Weight1866.34 g/mol
Exact Mass1864.77
IUPAC Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESC/C=C/Cn1ncc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc21.CCn1cc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc2n1.CN1C(=O)C[C@@](C)(c2nc(-c3cccc(C#N)c3)cs2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CC2CC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(-c2cccc(CO)c2)c1
InChIInChI=1S/C29H25N3O2.C26H24N6OS.C17H21N5O.C17H19N3OS.C16H15N5OS/c30-28-31-29(25-13-3-1-4-14-25,26-15-5-2-6-16-26)27(34)32(28)19-21-9-7-11-23(17-21)24-12-8-10-22(18-24)20-33;1-4-32-14-19-11-18(8-9-21(19)30-32)23-24(33)31(3)25(28)29-26(23,2)22-12-20(15-34-22)17-7-5-6-16(10-17)13-27;1-4-5-8-22-14-9-13(7-6-12(14)11-19-22)17(2)10-15(23)21(3)16(18)20-17;1-17(13-4-5-14-12(8-13)6-7-22-14)9-15(21)20(16(18)19-17)10-11-2-3-11;1-16(7-13(22)21(2)15(18)20-16)14-19-12(9-23-14)11-5-3-4-10(6-11)8-17/h1-18,33H,19-20H2,(H2,30,31);5-12,14-15,23H,4H2,1-3H3,(H2,28,29);4-7,9,11H,8,10H2,1-3H3,(H2,18,20);4-8,11H,2-3,9-10H2,1H3,(H2,18,19);3-6,9H,7H2,1-2H3,(H2,18,20)/b;;5-4+;;/t;23-,26-;2*17-;16-/m.1000/s1
InChIKeyHOGWVWHSZKLSAI-NQFAPMBOSA-N
XLogP16.04
TPSA409.79 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001866.34
LogP ≤ 516.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one (CID 158538895) is (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one is C/C=C/Cn1ncc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc21.CCn1cc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc2n1.CN1C(=O)C[C@@](C)(c2nc(-c3cccc(C#N)c3)cs2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CC2CC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(-c2cccc(CO)c2)c1.
What is the InChIKey of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is HOGWVWHSZKLSAI-NQFAPMBOSA-N. The full InChI is InChI=1S/C29H25N3O2.C26H24N6OS.C17H21N5O.C17H19N3OS.C16H15N5OS/c30-28-31-29(25-13-3-1-4-14-25,26-15-5-2-6-16-26)27(34)32(28)19-21-9-7-11-23(17-21)24-12-8-10-22(18-24)20-33;1-4-32-14-19-11-18(8-9-21(19)30-32)23-24(33)31(3)25(28)29-26(23,2)22-12-20(15-34-22)17-7-5-6-16(10-17)13-27;1-4-5-8-22-14-9-13(7-6-12(14)11-19-22)17(2)10-15(23)21(3)16(18)20-17;1-17(13-4-5-14-12(8-13)6-7-22-14)9-15(21)20(16(18)19-17)10-11-2-3-11;1-16(7-13(22)21(2)15(18)20-16)14-19-12(9-23-14)11-5-3-4-10(6-11)8-17/h1-18,33H,19-20H2,(H2,30,31);5-12,14-15,23H,4H2,1-3H3,(H2,28,29);4-7,9,11H,8,10H2,1-3H3,(H2,18,20);4-8,11H,2-3,9-10H2,1H3,(H2,18,19);3-6,9H,7H2,1-2H3,(H2,18,20)/b;;5-4+;;/t;23-,26-;2*17-;16-/m.1000/s1.
What are the key properties of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 1866.34 g/mol, XLogP of 16.04, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-(cyclopropylmethyl)-6-methyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(E)-but-2-enyl]indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 158538895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).