7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone

C115H105N27O15S5 — CID 161181013

About 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone

7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone (PubChem CID 161181013) has the molecular formula C115H105N27O15S5 and a molecular weight of 2265.61 g/mol. Its IUPAC name is 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone
• PubChem CID: 161181013
• Molecular Formula: C115H105N27O15S5
• Molecular Weight: 2265.61 g/mol
• Exact Mass: 2263.69
• IUPAC Name: 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone
• SMILES: Cc1ccc2ncc(-c3cnn4c(N)c(C=O)c(C5CCS(=O)(=O)CC5)nc34)cc2c1.Nc1c(C(=O)Cc2ccccc2)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C27H24N6O3S.C23H21N5O3S.C22H20N6O3S.C22H21N5O3S.C21H19N5O3S/c28-25-24(23(34)14-18-6-2-1-3-7-18)27(32-10-12-37(35,36)13-11-32)31-26-21(17-30-33(25)26)20-15-19-8-4-5-9-22(19)29-16-20;24-22-19(14-29)21(16-8-10-32(30,31)11-9-16)27-23-18(13-26-28(22)23)17-6-7-20(25-12-17)15-4-2-1-3-5-15;23-21-18(13-29)20(14-5-8-32(30,31)9-6-14)27-22-17(12-26-28(21)22)15-3-4-19(25-11-15)16-2-1-7-24-10-16;1-13-2-3-19-15(8-13)9-16(10-24-19)17-11-25-27-21(23)18(12-28)20(26-22(17)27)14-4-6-31(29,30)7-5-14;22-20-17(12-27)19(13-5-7-30(28,29)8-6-13)25-21-16(11-24-26(20)21)15-9-14-3-1-2-4-18(14)23-10-15/h1-9,15-17H,10-14,28H2;1-7,12-14,16H,8-11,24H2;1-4,7,10-14H,5-6,8-9,23H2;2-3,8-12,14H,4-7,23H2,1H3;1-4,9-13H,5-8,22H2
• InChIKey: USLMBFSAARIAHO-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 617.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 19
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2265.61
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone?

The IUPAC name of 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone (CID 161181013) is 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone.

What is the SMILES notation for 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone?

The canonical SMILES for 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone is Cc1ccc2ncc(-c3cnn4c(N)c(C=O)c(C5CCS(=O)(=O)CC5)nc34)cc2c1.Nc1c(C(=O)Cc2ccccc2)c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone?

The InChIKey is USLMBFSAARIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S.C23H21N5O3S.C22H20N6O3S.C22H21N5O3S.C21H19N5O3S/c28-25-24(23(34)14-18-6-2-1-3-7-18)27(32-10-12-37(35,36)13-11-32)31-26-21(17-30-33(25)26)20-15-19-8-4-5-9-22(19)29-16-20;24-22-19(14-29)21(16-8-10-32(30,31)11-9-16)27-23-18(13-26-28(22)23)17-6-7-20(25-12-17)15-4-2-1-3-5-15;23-21-18(13-29)20(14-5-8-32(30,31)9-6-14)27-22-17(12-26-28(21)22)15-3-4-19(25-11-15)16-2-1-7-24-10-16;1-13-2-3-19-15(8-13)9-16(10-24-19)17-11-25-27-21(23)18(12-28)20(26-22(17)27)14-4-6-31(29,30)7-5-14;22-20-17(12-27)19(13-5-7-30(28,29)8-6-13)25-21-16(11-24-26(20)21)15-9-14-3-1-2-4-18(14)23-10-15/h1-9,15-17H,10-14,28H2;1-7,12-14,16H,8-11,24H2;1-4,7,10-14H,5-6,8-9,23H2;2-3,8-12,14H,4-7,23H2,1H3;1-4,9-13H,5-8,22H2.

What are the key properties of 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone?

7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone has a molecular weight of 2265.61 g/mol, XLogP of 14.44, 19 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone is sourced from PubChem (CID 161181013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).