(2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H22N6O3 — CID 135218102

IUPAC(2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccco2)nc(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C23H22N6O3/c30-23(31)18-12-5-7-13(8-6-12)19(18)26-17-11-15(16-4-2-10-32-16)25-22(27-17)20-14-3-1-9-24-21(14)29-28-20/h1-4,9-13,18-19H,5-8H2,(H,30,31)(H,24,28,29)(H,25,26,27)/t12?,13?,18-,19-/m0/s1
InChIKeyKDFWGJQIWUWSGW-IBYVOGSZSA-N
MW430.47 g/mol
LogP3.98
Rot. Bonds5

About (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135218102) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135218102
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name(2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccco2)nc(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C23H22N6O3/c30-23(31)18-12-5-7-13(8-6-12)19(18)26-17-11-15(16-4-2-10-32-16)25-22(27-17)20-14-3-1-9-24-21(14)29-28-20/h1-4,9-13,18-19H,5-8H2,(H,30,31)(H,24,28,29)(H,25,26,27)/t12?,13?,18-,19-/m0/s1
InChIKeyKDFWGJQIWUWSGW-IBYVOGSZSA-N
XLogP3.98
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135218102) is (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccco2)nc(-c2[nH]nc3ncccc23)n1.
What is the InChIKey of (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is KDFWGJQIWUWSGW-IBYVOGSZSA-N. The full InChI is InChI=1S/C23H22N6O3/c30-23(31)18-12-5-7-13(8-6-12)19(18)26-17-11-15(16-4-2-10-32-16)25-22(27-17)20-14-3-1-9-24-21(14)29-28-20/h1-4,9-13,18-19H,5-8H2,(H,30,31)(H,24,28,29)(H,25,26,27)/t12?,13?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135218102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).