7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C93H88N28O9S2 — CID 159014053

About 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 159014053) has the molecular formula C93H88N28O9S2 and a molecular weight of 1806.05 g/mol. Its IUPAC name is 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

• Compound Name: 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
• PubChem CID: 159014053
• Molecular Formula: C93H88N28O9S2
• Molecular Weight: 1806.05 g/mol
• Exact Mass: 1804.67
• IUPAC Name: 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
• SMILES: CCC(=O)c1c(N2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.CCC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cc1ccc2ncc(-c3cnn4c(N)c(C#N)c(CNC5CCOCC5)nc34)cc2c1.N#Cc1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C24H22N8O3.C24H24N6O3S.C23H23N7O.C22H19N7O2S/c1-2-18(33)19-20(25)32-21(15(11-27-32)14-9-13-5-3-4-6-16(13)26-10-14)28-22(19)30-7-8-31-17(12-30)23(34)29-24(31)35;1-2-20(31)21-22(25)30-23(28-24(21)29-10-12-34(32,33)13-11-29)18(15-27-30)17-8-9-19(26-14-17)16-6-4-3-5-7-16;1-14-2-3-20-15(8-14)9-16(11-27-20)19-12-28-30-22(25)18(10-24)21(29-23(19)30)13-26-17-4-6-31-7-5-17;23-12-17-20(24)29-22(27-21(17)28-8-10-32(30,31)11-9-28)18(14-26-29)16-6-7-19(25-13-16)15-4-2-1-3-5-15/h3-6,9-11,17H,2,7-8,12,25H2,1H3,(H,29,34,35);3-9,14-15H,2,10-13,25H2,1H3;2-3,8-9,11-12,17,26H,4-7,13,25H2,1H3;1-7,13-14H,8-11,24H2
• InChIKey: JSWAZQVSTKCFIF-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 506.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1806.05
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?

The IUPAC name of 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 159014053) is 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

What is the SMILES notation for 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?

The canonical SMILES for 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CCC(=O)c1c(N2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.CCC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cc1ccc2ncc(-c3cnn4c(N)c(C#N)c(CNC5CCOCC5)nc34)cc2c1.N#Cc1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?

The InChIKey is JSWAZQVSTKCFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3.C24H24N6O3S.C23H23N7O.C22H19N7O2S/c1-2-18(33)19-20(25)32-21(15(11-27-32)14-9-13-5-3-4-6-16(13)26-10-14)28-22(19)30-7-8-31-17(12-30)23(34)29-24(31)35;1-2-20(31)21-22(25)30-23(28-24(21)29-10-12-34(32,33)13-11-29)18(15-27-30)17-8-9-19(26-14-17)16-6-4-3-5-7-16;1-14-2-3-20-15(8-14)9-16(11-27-20)19-12-28-30-22(25)18(10-24)21(29-23(19)30)13-26-17-4-6-31-7-5-17;23-12-17-20(24)29-22(27-21(17)28-8-10-32(30,31)11-9-28)18(14-26-29)16-6-7-19(25-13-16)15-4-2-1-3-5-15/h3-6,9-11,17H,2,7-8,12,25H2,1H3,(H,29,34,35);3-9,14-15H,2,10-13,25H2,1H3;2-3,8-9,11-12,17,26H,4-7,13,25H2,1H3;1-7,13-14H,8-11,24H2.

What are the key properties of 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?

7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 1806.05 g/mol, XLogP of 9.85, 16 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one;7-amino-3-(6-methylquinolin-3-yl)-5-[(oxan-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-(7-amino-6-propanoyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 159014053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).