3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H22N8O — CID 170389432

IUPAC3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCC[C@H]1CC(n2nc(C#Cc3ccc4[nH]ncc4c3)c3c(N)ncnc32)CN1
InChIInChI=1S/C21H22N8O/c1-30-7-6-15-9-16(11-23-15)29-21-19(20(22)24-12-25-21)18(28-29)5-3-13-2-4-17-14(8-13)10-26-27-17/h2,4,8,10,12,15-16,23H,6-7,9,11H2,1H3,(H,26,27)(H2,22,24,25)/t15-,16?/m0/s1
InChIKeyWPNUVJJBDGYTDN-VYRBHSGPSA-N
MW402.46 g/mol
LogP1.62
Rot. Bonds4

About 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 170389432) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID170389432
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCC[C@H]1CC(n2nc(C#Cc3ccc4[nH]ncc4c3)c3c(N)ncnc32)CN1
InChIInChI=1S/C21H22N8O/c1-30-7-6-15-9-16(11-23-15)29-21-19(20(22)24-12-25-21)18(28-29)5-3-13-2-4-17-14(8-13)10-26-27-17/h2,4,8,10,12,15-16,23H,6-7,9,11H2,1H3,(H,26,27)(H2,22,24,25)/t15-,16?/m0/s1
InChIKeyWPNUVJJBDGYTDN-VYRBHSGPSA-N
XLogP1.62
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-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 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 170389432) is 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is COCC[C@H]1CC(n2nc(C#Cc3ccc4[nH]ncc4c3)c3c(N)ncnc32)CN1.
What is the InChIKey of 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WPNUVJJBDGYTDN-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H22N8O/c1-30-7-6-15-9-16(11-23-15)29-21-19(20(22)24-12-25-21)18(28-29)5-3-13-2-4-17-14(8-13)10-26-27-17/h2,4,8,10,12,15-16,23H,6-7,9,11H2,1H3,(H,26,27)(H2,22,24,25)/t15-,16?/m0/s1.
What are the key properties of 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 402.46 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 170389432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).