4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

C23H29N5O2 — CID 66873012

IUPAC4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(CC2(N)CCN(c3c(C(=O)O)cnc4[nH]ncc34)CC2)cc1
InChIInChI=1S/C23H29N5O2/c1-22(2,3)16-6-4-15(5-7-16)12-23(24)8-10-28(11-9-23)19-17-14-26-27-20(17)25-13-18(19)21(29)30/h4-7,13-14H,8-12,24H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyWBMNPNNVKYENQI-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.49
Rot. Bonds4

About 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 66873012) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID66873012
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(CC2(N)CCN(c3c(C(=O)O)cnc4[nH]ncc34)CC2)cc1
InChIInChI=1S/C23H29N5O2/c1-22(2,3)16-6-4-15(5-7-16)12-23(24)8-10-28(11-9-23)19-17-14-26-27-20(17)25-13-18(19)21(29)30/h4-7,13-14H,8-12,24H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyWBMNPNNVKYENQI-UHFFFAOYSA-N
XLogP3.49
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 66873012) is 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is CC(C)(C)c1ccc(CC2(N)CCN(c3c(C(=O)O)cnc4[nH]ncc34)CC2)cc1.
What is the InChIKey of 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is WBMNPNNVKYENQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-22(2,3)16-6-4-15(5-7-16)12-23(24)8-10-28(11-9-23)19-17-14-26-27-20(17)25-13-18(19)21(29)30/h4-7,13-14H,8-12,24H2,1-3H3,(H,29,30)(H,25,26,27).
What are the key properties of 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 407.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 66873012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).