3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol

C25H26N8O2 — CID 130431245

IUPAC3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol
SMILESNc1cc(C(CCNCc2cccc(O)c2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C25H26N8O2/c26-23-11-22(24-25(29-23)31-32-30-24)21(7-8-27-12-16-3-1-5-19(34)9-16)18-13-28-33(15-18)14-17-4-2-6-20(35)10-17/h1-6,9-11,13,15,21,27,34-35H,7-8,12,14H2,(H3,26,29,30,31,32)
InChIKeyGRPIXMCMPZFKSF-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.90
Rot. Bonds9

About 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol

3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol (PubChem CID 130431245) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol
PubChem CID130431245
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol
SMILESNc1cc(C(CCNCc2cccc(O)c2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C25H26N8O2/c26-23-11-22(24-25(29-23)31-32-30-24)21(7-8-27-12-16-3-1-5-19(34)9-16)18-13-28-33(15-18)14-17-4-2-6-20(35)10-17/h1-6,9-11,13,15,21,27,34-35H,7-8,12,14H2,(H3,26,29,30,31,32)
InChIKeyGRPIXMCMPZFKSF-UHFFFAOYSA-N
XLogP2.90
TPSA150.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol?
The IUPAC name of 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol (CID 130431245) is 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol?
The canonical SMILES for 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol is Nc1cc(C(CCNCc2cccc(O)c2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1.
What is the InChIKey of 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol?
The InChIKey is GRPIXMCMPZFKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c26-23-11-22(24-25(29-23)31-32-30-24)21(7-8-27-12-16-3-1-5-19(34)9-16)18-13-28-33(15-18)14-17-4-2-6-20(35)10-17/h1-6,9-11,13,15,21,27,34-35H,7-8,12,14H2,(H3,26,29,30,31,32).
What are the key properties of 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol?
3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol has a molecular weight of 470.54 g/mol, XLogP of 2.90, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]amino]methyl]phenol is sourced from PubChem (CID 130431245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).