methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate

C27H34N6O2 — CID 126741456

IUPACmethyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCN(c3ccncc3)CC2)c2c(C3CCC3)nn(C3CCCCC3)c2n1
InChIInChI=1S/C27H34N6O2/c1-35-27(34)22-18-23(32-16-14-31(15-17-32)20-10-12-28-13-11-20)24-25(19-6-5-7-19)30-33(26(24)29-22)21-8-3-2-4-9-21/h10-13,18-19,21H,2-9,14-17H2,1H3
InChIKeyQSAIHTSKUOOBMM-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.71
Rot. Bonds5

About methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741456) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741456
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Namemethyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCN(c3ccncc3)CC2)c2c(C3CCC3)nn(C3CCCCC3)c2n1
InChIInChI=1S/C27H34N6O2/c1-35-27(34)22-18-23(32-16-14-31(15-17-32)20-10-12-28-13-11-20)24-25(19-6-5-7-19)30-33(26(24)29-22)21-8-3-2-4-9-21/h10-13,18-19,21H,2-9,14-17H2,1H3
InChIKeyQSAIHTSKUOOBMM-UHFFFAOYSA-N
XLogP4.71
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741456) is methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCN(c3ccncc3)CC2)c2c(C3CCC3)nn(C3CCCCC3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is QSAIHTSKUOOBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-35-27(34)22-18-23(32-16-14-31(15-17-32)20-10-12-28-13-11-20)24-25(19-6-5-7-19)30-33(26(24)29-22)21-8-3-2-4-9-21/h10-13,18-19,21H,2-9,14-17H2,1H3.
What are the key properties of methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-cyclohexyl-4-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).