3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

C18H17N7O — CID 134158401

IUPAC3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
SMILESNCc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(O)c4)c23)c1
InChIInChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)
InChIKeyOUMZUIUUJCKLOT-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.00
Rot. Bonds5

About 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol (PubChem CID 134158401) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
PubChem CID134158401
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
SMILESNCc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(O)c4)c23)c1
InChIInChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)
InChIKeyOUMZUIUUJCKLOT-UHFFFAOYSA-N
XLogP3.00
TPSA124.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol 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-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol (CID 134158401) is 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol is NCc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(O)c4)c23)c1.
What is the InChIKey of 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is OUMZUIUUJCKLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25).
What are the key properties of 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 347.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(aminomethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 134158401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).