(6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one

C85H88F3N17O5S2 — CID 159252849

About (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one

(6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one (PubChem CID 159252849) has the molecular formula C85H88F3N17O5S2 and a molecular weight of 1548.88 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one
• PubChem CID: 159252849
• Molecular Formula: C85H88F3N17O5S2
• Molecular Weight: 1548.88 g/mol
• Exact Mass: 1547.65
• IUPAC Name: (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one
• SMILES: CC(C)CCCCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C(C)(c2ccc3ncccc3c2)N=C1N.CN1C(=O)[C@H](c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cccc(/C=C/CC2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1
• InChI: InChI=1S/C27H26N4OS.C24H19F3N4O2S.C20H29N5O.C14H14N4O/c1-18-7-4-8-19(13-18)9-6-12-23-25(32)31(3)26(29)30-27(23,2)24-15-22(17-33-24)21-11-5-10-20(14-21)16-28;1-23(19-11-17(13-34-19)16-5-3-4-14(10-16)12-28)20(21(32)31(2)22(29)30-23)15-6-8-18(9-7-15)33-24(25,26)27;1-13(2)7-5-6-8-16-15-11-14(9-10-17(15)24-23-16)20(3)12-18(26)25(4)19(21)22-20;1-14(12(19)18(2)13(15)17-14)10-5-6-11-9(8-10)4-3-7-16-11/h4-11,13-15,17,23H,12H2,1-3H3,(H2,29,30);3-11,13,20H,1-2H3,(H2,29,30);9-11,13H,5-8,12H2,1-4H3,(H2,21,22)(H,23,24);3-8H,1-2H3,(H2,15,17)/b9-6+;;;/t23?,27-;20-,23+;20-;/m000./s1
• InChIKey: KVNFDAJCJZUKEV-VAGIYUQESA-N
• XLogP: 14.85
• TPSA: 333.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.88
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one?

The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one (CID 159252849) is (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one.

What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one?

The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one is CC(C)CCCCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C(C)(c2ccc3ncccc3c2)N=C1N.CN1C(=O)[C@H](c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cccc(/C=C/CC2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1.

What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one?

The InChIKey is KVNFDAJCJZUKEV-VAGIYUQESA-N. The full InChI is InChI=1S/C27H26N4OS.C24H19F3N4O2S.C20H29N5O.C14H14N4O/c1-18-7-4-8-19(13-18)9-6-12-23-25(32)31(3)26(29)30-27(23,2)24-15-22(17-33-24)21-11-5-10-20(14-21)16-28;1-23(19-11-17(13-34-19)16-5-3-4-14(10-16)12-28)20(21(32)31(2)22(29)30-23)15-6-8-18(9-7-15)33-24(25,26)27;1-13(2)7-5-6-8-16-15-11-14(9-10-17(15)24-23-16)20(3)12-18(26)25(4)19(21)22-20;1-14(12(19)18(2)13(15)17-14)10-5-6-11-9(8-10)4-3-7-16-11/h4-11,13-15,17,23H,12H2,1-3H3,(H2,29,30);3-11,13,20H,1-2H3,(H2,29,30);9-11,13H,5-8,12H2,1-4H3,(H2,21,22)(H,23,24);3-8H,1-2H3,(H2,15,17)/b9-6+;;;/t23?,27-;20-,23+;20-;/m000./s1.

What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one?

(6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one has a molecular weight of 1548.88 g/mol, XLogP of 14.85, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-3,6-dimethyl-6-[3-(5-methylhexyl)-2H-indazol-5-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(3-methylphenyl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-quinolin-6-ylimidazol-4-one is sourced from PubChem (CID 159252849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).