[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol

C112H117N27O15S5 — CID 158219463

IUPAC[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol
SMILESCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.CC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.CCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.Cc1ccc2ncc(-c3cnn4c(N)c(CO)c(C5CCS(=O)(=O)CC5)nc34)cc2c1.Nc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
InChIInChI=1S/C23H24N6O3S.C23H25N5O3S.C22H22N6O3S.2C22H23N5O3S/c1-14(30)20-21(15-6-9-33(31,32)10-7-15)28-23-18(13-27-29(23)22(20)24)16-4-5-19(26-12-16)17-3-2-8-25-11-17;1-2-19(29)20-21(14-7-9-32(30,31)10-8-14)27-23-17(13-26-28(23)22(20)24)16-11-15-5-3-4-6-18(15)25-12-16;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;1-13(28)19-20(14-6-8-31(29,30)9-7-14)26-22-17(12-25-27(22)21(19)23)16-10-15-4-2-3-5-18(15)24-11-16/h2-5,8,11-15,30H,6-7,9-10,24H2,1H3;3-6,11-14,19,29H,2,7-10,24H2,1H3;1-4,7,10-12,14,29H,5-6,8-9,13,23H2;2-3,8-11,14,28H,4-7,12,23H2,1H3;2-5,10-14,28H,6-9,23H2,1H3
InChIKeyGDBIVLUGPGNLOL-UHFFFAOYSA-N
MW2241.68 g/mol
LogP13.76
Rot. Bonds18

About [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol

[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol (PubChem CID 158219463) has the molecular formula C112H117N27O15S5 and a molecular weight of 2241.68 g/mol. Its IUPAC name is [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol.

Molecular Properties

Compound Name[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol
PubChem CID158219463
Molecular FormulaC112H117N27O15S5
Molecular Weight2241.68 g/mol
Exact Mass2239.78
IUPAC Name[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol
SMILESCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.CC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.CCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.Cc1ccc2ncc(-c3cnn4c(N)c(CO)c(C5CCS(=O)(=O)CC5)nc34)cc2c1.Nc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
InChIInChI=1S/C23H24N6O3S.C23H25N5O3S.C22H22N6O3S.2C22H23N5O3S/c1-14(30)20-21(15-6-9-33(31,32)10-7-15)28-23-18(13-27-29(23)22(20)24)16-4-5-19(26-12-16)17-3-2-8-25-11-17;1-2-19(29)20-21(14-7-9-32(30,31)10-8-14)27-23-17(13-26-28(23)22(20)24)16-11-15-5-3-4-6-18(15)25-12-16;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;1-13(28)19-20(14-6-8-31(29,30)9-7-14)26-22-17(12-25-27(22)21(19)23)16-10-15-4-2-3-5-18(15)24-11-16/h2-5,8,11-15,30H,6-7,9-10,24H2,1H3;3-6,11-14,19,29H,2,7-10,24H2,1H3;1-4,7,10-12,14,29H,5-6,8-9,13,23H2;2-3,8-11,14,28H,4-7,12,23H2,1H3;2-5,10-14,28H,6-9,23H2,1H3
InChIKeyGDBIVLUGPGNLOL-UHFFFAOYSA-N
XLogP13.76
TPSA643.13 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds18
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002241.68
LogP ≤ 513.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Analyze [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol with MolForge

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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]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol?
The IUPAC name of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol (CID 158219463) is [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol.
What is the SMILES notation for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol?
The canonical SMILES for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol is CC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.CC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.CCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.Cc1ccc2ncc(-c3cnn4c(N)c(CO)c(C5CCS(=O)(=O)CC5)nc34)cc2c1.Nc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.
What is the InChIKey of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol?
The InChIKey is GDBIVLUGPGNLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S.C23H25N5O3S.C22H22N6O3S.2C22H23N5O3S/c1-14(30)20-21(15-6-9-33(31,32)10-7-15)28-23-18(13-27-29(23)22(20)24)16-4-5-19(26-12-16)17-3-2-8-25-11-17;1-2-19(29)20-21(14-7-9-32(30,31)10-8-14)27-23-17(13-26-28(23)22(20)24)16-11-15-5-3-4-6-18(15)25-12-16;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;1-13(28)19-20(14-6-8-31(29,30)9-7-14)26-22-17(12-25-27(22)21(19)23)16-10-15-4-2-3-5-18(15)24-11-16/h2-5,8,11-15,30H,6-7,9-10,24H2,1H3;3-6,11-14,19,29H,2,7-10,24H2,1H3;1-4,7,10-12,14,29H,5-6,8-9,13,23H2;2-3,8-11,14,28H,4-7,12,23H2,1H3;2-5,10-14,28H,6-9,23H2,1H3.
What are the key properties of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol?
[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol has a molecular weight of 2241.68 g/mol, XLogP of 13.76, 18 rotatable bonds, 10 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]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-ol is sourced from PubChem (CID 158219463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).