(6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C105H117N25O7S3 — CID 158092216

About (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

(6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 158092216) has the molecular formula C105H117N25O7S3 and a molecular weight of 1937.46 g/mol. Its IUPAC name is (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 158092216
• Molecular Formula: C105H117N25O7S3
• Molecular Weight: 1937.46 g/mol
• Exact Mass: 1935.87
• IUPAC Name: (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CC(C)n1ncc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc21.CC(C)n1ncc2cc([C@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc21.CN1C(=O)C2(CC2)[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(S(C)(=O)=O)C2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3n[nH]c(CCC4CC4)c3c2)N=C1N
• InChI: InChI=1S/2C27H26N6OS.C21H20N4O.C18H23N5O.C12H22N4O3S/c2*1-16(2)33-22-9-8-19(11-20(22)14-30-33)24-25(34)32(4)26(29)31-27(24,3)23-12-21(15-35-23)18-7-5-6-17(10-18)13-28;1-20(21(9-10-21)18(26)25(2)19(23)24-20)17-8-4-7-16(12-17)15-6-3-5-14(11-15)13-22;1-18(10-16(24)23(2)17(19)20-18)12-6-8-15-13(9-12)14(21-22-15)7-5-11-3-4-11;1-12(7-10(17)15(2)11(13)14-12)9-5-4-6-16(8-9)20(3,18)19/h2*5-12,14-16,24H,1-4H3,(H2,29,31);3-8,11-12H,9-10H2,1-2H3,(H2,23,24);6,8-9,11H,3-5,7,10H2,1-2H3,(H2,19,20)(H,21,22);9H,4-8H2,1-3H3,(H2,13,14)/t24-,27+;24-,27-;20-;18-;9?,12-/m01100/s1
• InChIKey: FOFZQUBZYKIIAP-PPAOEBIFSA-N
• XLogP: 14.90
• TPSA: 466.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1937.46
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 158092216) is (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CC(C)n1ncc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc21.CC(C)n1ncc2cc([C@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)ccc21.CN1C(=O)C2(CC2)[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(S(C)(=O)=O)C2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3n[nH]c(CCC4CC4)c3c2)N=C1N.

What is the InChIKey of (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is FOFZQUBZYKIIAP-PPAOEBIFSA-N. The full InChI is InChI=1S/2C27H26N6OS.C21H20N4O.C18H23N5O.C12H22N4O3S/c2*1-16(2)33-22-9-8-19(11-20(22)14-30-33)24-25(34)32(4)26(29)31-27(24,3)23-12-21(15-35-23)18-7-5-6-17(10-18)13-28;1-20(21(9-10-21)18(26)25(2)19(23)24-20)17-8-4-7-16(12-17)15-6-3-5-14(11-15)13-22;1-18(10-16(24)23(2)17(19)20-18)12-6-8-15-13(9-12)14(21-22-15)7-5-11-3-4-11;1-12(7-10(17)15(2)11(13)14-12)9-5-4-6-16(8-9)20(3,18)19/h2*5-12,14-16,24H,1-4H3,(H2,29,31);3-8,11-12H,9-10H2,1-2H3,(H2,23,24);6,8-9,11H,3-5,7,10H2,1-2H3,(H2,19,20)(H,21,22);9H,4-8H2,1-3H3,(H2,13,14)/t24-,27+;24-,27-;20-;18-;9?,12-/m01100/s1.

What are the key properties of (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

(6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1937.46 g/mol, XLogP of 14.90, 16 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[3-(2-cyclopropylethyl)-2H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;3-[3-[(8R)-6-amino-5,8-dimethyl-4-oxo-5,7-diazaspiro[2.5]oct-6-en-8-yl]phenyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 158092216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).