6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

C90H97N25O9S4 — CID 158249750

About 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158249750) has the molecular formula C90H97N25O9S4 and a molecular weight of 1801.20 g/mol. Its IUPAC name is 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158249750
• Molecular Formula: C90H97N25O9S4
• Molecular Weight: 1801.20 g/mol
• Exact Mass: 1799.68
• IUPAC Name: 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CNCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.COCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.Cc1ccc2ncc(-c3cnn4c(N)c(CN)c(C5CCS(=O)(=O)CC5)nc34)cc2c1.NCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N
• InChI: InChI=1S/C23H25N7O2S.C23H25N5O3S.C22H23N7O2S.C22H24N6O2S/c1-25-13-19-21(15-6-9-33(31,32)10-7-15)29-23-18(14-28-30(23)22(19)24)16-4-5-20(27-12-16)17-3-2-8-26-11-17;1-14-3-4-20-16(9-14)10-17(11-25-20)18-12-26-28-22(24)19(13-31-2)21(27-23(18)28)15-5-7-32(29,30)8-6-15;23-10-17-20(14-5-8-32(30,31)9-6-14)28-22-18(13-27-29(22)21(17)24)15-3-4-19(26-12-15)16-2-1-7-25-11-16;1-13-2-3-19-15(8-13)9-16(11-25-19)18-12-26-28-21(24)17(10-23)20(27-22(18)28)14-4-6-31(29,30)7-5-14/h2-5,8,11-12,14-15,25H,6-7,9-10,13,24H2,1H3;3-4,9-12,15H,5-8,13,24H2,1-2H3;1-4,7,11-14H,5-6,8-10,23-24H2;2-3,8-9,11-12,14H,4-7,10,23-24H2,1H3
• InChIKey: GGOKHEUHBBFMEV-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 512.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.20
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 158249750) is 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is CNCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.COCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.Cc1ccc2ncc(-c3cnn4c(N)c(CN)c(C5CCS(=O)(=O)CC5)nc34)cc2c1.NCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.

What is the InChIKey of 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is GGOKHEUHBBFMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S.C23H25N5O3S.C22H23N7O2S.C22H24N6O2S/c1-25-13-19-21(15-6-9-33(31,32)10-7-15)29-23-18(14-28-30(23)22(19)24)16-4-5-20(27-12-16)17-3-2-8-26-11-17;1-14-3-4-20-16(9-14)10-17(11-25-20)18-12-26-28-22(24)19(13-31-2)21(27-23(18)28)15-5-7-32(29,30)8-6-15;23-10-17-20(14-5-8-32(30,31)9-6-14)28-22-18(13-27-29(22)21(17)24)15-3-4-19(26-12-15)16-2-1-7-25-11-16;1-13-2-3-19-15(8-13)9-16(11-25-19)18-12-26-28-21(24)17(10-23)20(27-22(18)28)14-4-6-31(29,30)7-5-14/h2-5,8,11-12,14-15,25H,6-7,9-10,13,24H2,1H3;3-4,9-12,15H,5-8,13,24H2,1-2H3;1-4,7,11-14H,5-6,8-10,23-24H2;2-3,8-9,11-12,14H,4-7,10,23-24H2,1H3.

What are the key properties of 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1801.20 g/mol, XLogP of 10.49, 16 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methoxymethyl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158249750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).