6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C23H20N8O2 — CID 146223866

IUPAC6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)O)C2
InChIInChI=1S/C23H20N8O2/c24-20-18-19(17-8-15-3-5-25-21(15)26-9-17)29-31(22(18)28-12-27-20)10-13-1-2-16-11-30(23(32)33)6-4-14(16)7-13/h1-3,5,7-9,12H,4,6,10-11H2,(H,25,26)(H,32,33)(H2,24,27,28)
InChIKeyCPCFOKVBBGHNOQ-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.04
Rot. Bonds3

About 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 146223866) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID146223866
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)O)C2
InChIInChI=1S/C23H20N8O2/c24-20-18-19(17-8-15-3-5-25-21(15)26-9-17)29-31(22(18)28-12-27-20)10-13-1-2-16-11-30(23(32)33)6-4-14(16)7-13/h1-3,5,7-9,12H,4,6,10-11H2,(H,25,26)(H,32,33)(H2,24,27,28)
InChIKeyCPCFOKVBBGHNOQ-UHFFFAOYSA-N
XLogP3.04
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-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 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 146223866) is 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)O)C2.
What is the InChIKey of 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is CPCFOKVBBGHNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2/c24-20-18-19(17-8-15-3-5-25-21(15)26-9-17)29-31(22(18)28-12-27-20)10-13-1-2-16-11-30(23(32)33)6-4-14(16)7-13/h1-3,5,7-9,12H,4,6,10-11H2,(H,25,26)(H,32,33)(H2,24,27,28).
What are the key properties of 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 440.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 146223866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).