3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C29H38N6O2 — CID 126741634

IUPAC3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)N1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4C3CCCCC3)cn2)CC1
InChIInChI=1S/C29H38N6O2/c1-19(2)33-13-15-34(16-14-33)25-12-11-21(18-30-25)23-17-24(29(36)37)31-28-26(23)27(20-7-6-8-20)32-35(28)22-9-4-3-5-10-22/h11-12,17-20,22H,3-10,13-16H2,1-2H3,(H,36,37)
InChIKeyPLJTVTSSBJUBQB-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.49
Rot. Bonds6

About 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741634) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741634
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)N1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4C3CCCCC3)cn2)CC1
InChIInChI=1S/C29H38N6O2/c1-19(2)33-13-15-34(16-14-33)25-12-11-21(18-30-25)23-17-24(29(36)37)31-28-26(23)27(20-7-6-8-20)32-35(28)22-9-4-3-5-10-22/h11-12,17-20,22H,3-10,13-16H2,1-2H3,(H,36,37)
InChIKeyPLJTVTSSBJUBQB-UHFFFAOYSA-N
XLogP5.49
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741634) is 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)N1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4C3CCCCC3)cn2)CC1.
What is the InChIKey of 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is PLJTVTSSBJUBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-19(2)33-13-15-34(16-14-33)25-12-11-21(18-30-25)23-17-24(29(36)37)31-28-26(23)27(20-7-6-8-20)32-35(28)22-9-4-3-5-10-22/h11-12,17-20,22H,3-10,13-16H2,1-2H3,(H,36,37).
What are the key properties of 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 502.66 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-cyclohexyl-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).