1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H23N9 — CID 58514982

IUPAC1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C26H23N9/c27-23-21-22(18-12-17-7-8-28-24(17)29-13-18)33-35(26(21)31-15-30-23)14-19-11-16-5-1-2-6-20(16)32-25(19)34-9-3-4-10-34/h1-2,5-8,11-13,15H,3-4,9-10,14H2,(H,28,29)(H2,27,30,31)
InChIKeyHCANNLLTJIQJIU-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.15
Rot. Bonds4

About 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58514982) has the molecular formula C26H23N9 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58514982
Molecular FormulaC26H23N9
Molecular Weight461.53 g/mol
Exact Mass461.21
IUPAC Name1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C26H23N9/c27-23-21-22(18-12-17-7-8-28-24(17)29-13-18)33-35(26(21)31-15-30-23)14-19-11-16-5-1-2-6-20(16)32-25(19)34-9-3-4-10-34/h1-2,5-8,11-13,15H,3-4,9-10,14H2,(H,28,29)(H2,27,30,31)
InChIKeyHCANNLLTJIQJIU-UHFFFAOYSA-N
XLogP4.15
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine 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 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 58514982) is 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1cc2ccccc2nc1N1CCCC1.
What is the InChIKey of 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HCANNLLTJIQJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9/c27-23-21-22(18-12-17-7-8-28-24(17)29-13-18)33-35(26(21)31-15-30-23)14-19-11-16-5-1-2-6-20(16)32-25(19)34-9-3-4-10-34/h1-2,5-8,11-13,15H,3-4,9-10,14H2,(H,28,29)(H2,27,30,31).
What are the key properties of 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 461.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58514982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).