7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

C32H34N6 — CID 155099338

IUPAC7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNCc2ccccc2Cc2ccc3c(c2)CCCC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C32H34N6/c33-30-20-29(31-32(35-30)37-38-36-31)28(24-9-2-1-3-10-24)16-17-34-21-27-13-7-6-12-26(27)19-22-14-15-23-8-4-5-11-25(23)18-22/h1-3,6-7,9-10,12-15,18,20,28,34H,4-5,8,11,16-17,19,21H2,(H3,33,35,36,37,38)
InChIKeyUFRNMTWJKPGFMQ-UHFFFAOYSA-N
MW502.67 g/mol
LogP5.72
Rot. Bonds9

About 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 155099338) has the molecular formula C32H34N6 and a molecular weight of 502.67 g/mol. Its IUPAC name is 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID155099338
Molecular FormulaC32H34N6
Molecular Weight502.67 g/mol
Exact Mass502.28
IUPAC Name7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNCc2ccccc2Cc2ccc3c(c2)CCCC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C32H34N6/c33-30-20-29(31-32(35-30)37-38-36-31)28(24-9-2-1-3-10-24)16-17-34-21-27-13-7-6-12-26(27)19-22-14-15-23-8-4-5-11-25(23)18-22/h1-3,6-7,9-10,12-15,18,20,28,34H,4-5,8,11,16-17,19,21H2,(H3,33,35,36,37,38)
InChIKeyUFRNMTWJKPGFMQ-UHFFFAOYSA-N
XLogP5.72
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 155099338) is 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCNCc2ccccc2Cc2ccc3c(c2)CCCC3)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is UFRNMTWJKPGFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6/c33-30-20-29(31-32(35-30)37-38-36-31)28(24-9-2-1-3-10-24)16-17-34-21-27-13-7-6-12-26(27)19-22-14-15-23-8-4-5-11-25(23)18-22/h1-3,6-7,9-10,12-15,18,20,28,34H,4-5,8,11,16-17,19,21H2,(H3,33,35,36,37,38).
What are the key properties of 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 502.67 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-phenyl-3-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 155099338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).