6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

C121H112N26O11S6 — CID 158576584

About 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158576584) has the molecular formula C121H112N26O11S6 and a molecular weight of 2298.80 g/mol. Its IUPAC name is 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158576584
• Molecular Formula: C121H112N26O11S6
• Molecular Weight: 2298.80 g/mol
• Exact Mass: 2296.73
• IUPAC Name: 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Nc1c(-c2ccccn2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(-c2ccco2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(-c2cccs2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(C2CC2)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(C2CC2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C25H22N6O2S.C25H25N5O2S.C24H21N5O3S.C24H21N5O2S2.C23H23N5O2S/c26-24-22(21-7-3-4-10-27-21)23(16-8-11-34(32,33)12-9-16)30-25-19(15-29-31(24)25)18-13-17-5-1-2-6-20(17)28-14-18;26-24-22(17-6-7-17)23(18-10-12-33(31,32)13-11-18)29-25-20(15-28-30(24)25)19-8-9-21(27-14-19)16-4-2-1-3-5-16;2*25-23-21(20-6-3-9-32-20)22(15-7-10-33(30,31)11-8-15)28-24-18(14-27-29(23)24)17-12-16-4-1-2-5-19(16)26-13-17;24-22-20(14-5-6-14)21(15-7-9-31(29,30)10-8-15)27-23-18(13-26-28(22)23)17-11-16-3-1-2-4-19(16)25-12-17/h1-7,10,13-16H,8-9,11-12,26H2;1-5,8-9,14-15,17-18H,6-7,10-13,26H2;2*1-6,9,12-15H,7-8,10-11,25H2;1-4,11-15H,5-10,24H2
• InChIKey: HSSSAQRDHFOOGW-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 542.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 16
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.80
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 158576584) is 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(-c2ccccn2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(-c2ccco2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(-c2cccs2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(C2CC2)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(C2CC2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is HSSSAQRDHFOOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S.C25H25N5O2S.C24H21N5O3S.C24H21N5O2S2.C23H23N5O2S/c26-24-22(21-7-3-4-10-27-21)23(16-8-11-34(32,33)12-9-16)30-25-19(15-29-31(24)25)18-13-17-5-1-2-6-20(17)28-14-18;26-24-22(17-6-7-17)23(18-10-12-33(31,32)13-11-18)29-25-20(15-28-30(24)25)19-8-9-21(27-14-19)16-4-2-1-3-5-16;2*25-23-21(20-6-3-9-32-20)22(15-7-10-33(30,31)11-8-15)28-24-18(14-27-29(23)24)17-12-16-4-1-2-5-19(16)26-13-17;24-22-20(14-5-6-14)21(15-7-9-31(29,30)10-8-15)27-23-18(13-26-28(22)23)17-11-16-3-1-2-4-19(16)25-12-17/h1-7,10,13-16H,8-9,11-12,26H2;1-5,8-9,14-15,17-18H,6-7,10-13,26H2;2*1-6,9,12-15H,7-8,10-11,25H2;1-4,11-15H,5-10,24H2.

What are the key properties of 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2298.80 g/mol, XLogP of 20.41, 16 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158576584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).