1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione

C39H44N10O2S2 — CID 155352957

IUPAC1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione
SMILESCCOc1ncc(CC(C)n2nc(C)c3[nH]c(-c4cccnc4OCC)cc(=S)c32)cc1-c1cc(SCc2cnn(C)c2)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C39H44N10O2S2/c1-9-50-38-28(12-11-13-40-38)30-16-32(52)36-34(43-30)24(6)46-49(36)23(5)14-26-15-29(39(41-18-26)51-10-2)31-17-33(53-21-27-19-42-47(8)20-27)37-35(44-31)25(7)45-48(37)22(3)4/h11-13,15-20,22-23H,9-10,14,21H2,1-8H3,(H,43,52)
InChIKeyPFMYRBGXCCEREH-UHFFFAOYSA-N
MW748.98 g/mol
LogP8.79
Rot. Bonds13

About 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione

1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione (PubChem CID 155352957) has the molecular formula C39H44N10O2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione.

Molecular Properties

Compound Name1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione
PubChem CID155352957
Molecular FormulaC39H44N10O2S2
Molecular Weight748.98 g/mol
Exact Mass748.31
IUPAC Name1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione
SMILESCCOc1ncc(CC(C)n2nc(C)c3[nH]c(-c4cccnc4OCC)cc(=S)c32)cc1-c1cc(SCc2cnn(C)c2)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C39H44N10O2S2/c1-9-50-38-28(12-11-13-40-38)30-16-32(52)36-34(43-30)24(6)46-49(36)23(5)14-26-15-29(39(41-18-26)51-10-2)31-17-33(53-21-27-19-42-47(8)20-27)37-35(44-31)25(7)45-48(37)22(3)4/h11-13,15-20,22-23H,9-10,14,21H2,1-8H3,(H,43,52)
InChIKeyPFMYRBGXCCEREH-UHFFFAOYSA-N
XLogP8.79
TPSA126.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.98
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione?
The IUPAC name of 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione (CID 155352957) is 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione.
What is the SMILES notation for 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione?
The canonical SMILES for 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione is CCOc1ncc(CC(C)n2nc(C)c3[nH]c(-c4cccnc4OCC)cc(=S)c32)cc1-c1cc(SCc2cnn(C)c2)c2c(n1)c(C)nn2C(C)C.
What is the InChIKey of 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione?
The InChIKey is PFMYRBGXCCEREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N10O2S2/c1-9-50-38-28(12-11-13-40-38)30-16-32(52)36-34(43-30)24(6)46-49(36)23(5)14-26-15-29(39(41-18-26)51-10-2)31-17-33(53-21-27-19-42-47(8)20-27)37-35(44-31)25(7)45-48(37)22(3)4/h11-13,15-20,22-23H,9-10,14,21H2,1-8H3,(H,43,52).
What are the key properties of 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione?
1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione has a molecular weight of 748.98 g/mol, XLogP of 8.79, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-ethoxy-5-[3-methyl-7-[(1-methylpyrazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl]-3-pyridinyl]propan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-4H-pyrazolo[4,5-b]pyridine-7-thione is sourced from PubChem (CID 155352957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).