7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

C26H36N6 — CID 145371661

IUPAC7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCCCCC12CCC(NCCC(c3ccccc3)c3cc(N)nc4n[nH]nc34)(CC1)CC2
InChIInChI=1S/C26H36N6/c1-2-3-10-25-11-14-26(15-12-25,16-13-25)28-17-9-20(19-7-5-4-6-8-19)21-18-22(27)29-24-23(21)30-32-31-24/h4-8,18,20,28H,2-3,9-17H2,1H3,(H3,27,29,30,31,32)
InChIKeyPRWZHCSMACDUNC-UHFFFAOYSA-N
MW432.62 g/mol
LogP5.33
Rot. Bonds9

About 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 145371661) has the molecular formula C26H36N6 and a molecular weight of 432.62 g/mol. Its IUPAC name is 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID145371661
Molecular FormulaC26H36N6
Molecular Weight432.62 g/mol
Exact Mass432.30
IUPAC Name7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCCCCC12CCC(NCCC(c3ccccc3)c3cc(N)nc4n[nH]nc34)(CC1)CC2
InChIInChI=1S/C26H36N6/c1-2-3-10-25-11-14-26(15-12-25,16-13-25)28-17-9-20(19-7-5-4-6-8-19)21-18-22(27)29-24-23(21)30-32-31-24/h4-8,18,20,28H,2-3,9-17H2,1H3,(H3,27,29,30,31,32)
InChIKeyPRWZHCSMACDUNC-UHFFFAOYSA-N
XLogP5.33
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.62
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099281
7-[1-phenyl-3-[(3-phenyl-1-adamantyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371843
7-[3-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099344
7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162650581
7-[1-phenyl-3-[(2-phenyl-2,3-dihydro-1H-inden-1-yl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371847
7-[1-phenyl-3-[[(3R,6S)-6-phenyloxan-3-yl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099382
7-[1-phenyl-2-(2-phenylethylamino)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371678
7-[3-[[2-(4-fluorophenyl)cyclopropyl]methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099348
7-[1-phenyl-3-[[(1S,3R)-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099329
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
7-[1-phenyl-3-[(4-pyridin-3-ylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371733
(2R)-6-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-6-phenyl-2-(3-phenylpropyl)hexan-1-ol
CID 158235254

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 145371661) is 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is CCCCC12CCC(NCCC(c3ccccc3)c3cc(N)nc4n[nH]nc34)(CC1)CC2.
What is the InChIKey of 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is PRWZHCSMACDUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6/c1-2-3-10-25-11-14-26(15-12-25,16-13-25)28-17-9-20(19-7-5-4-6-8-19)21-18-22(27)29-24-23(21)30-32-31-24/h4-8,18,20,28H,2-3,9-17H2,1H3,(H3,27,29,30,31,32).
What are the key properties of 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 432.62 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 145371661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).