trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol

C26H30N6O — CID 145371811

IUPACtrans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol
SMILESNc1cc(C(CCNC2CC[C@H](c3ccccc3)[C@@H](O)C2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C26H30N6O/c27-24-16-22(25-26(29-24)31-32-30-25)20(17-7-3-1-4-8-17)13-14-28-19-11-12-21(23(33)15-19)18-9-5-2-6-10-18/h1-10,16,19-21,23,28,33H,11-15H2,(H3,27,29,30,31,32)/t19?,20?,21-,23+/m1/s1
InChIKeyBFSGOOWHIQEHQS-QORUQQEXSA-N
MW442.57 g/mol
LogP3.74
Rot. Bonds7

About trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol

trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol (PubChem CID 145371811) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol
PubChem CID145371811
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Nametrans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol
SMILESNc1cc(C(CCNC2CC[C@H](c3ccccc3)[C@@H](O)C2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C26H30N6O/c27-24-16-22(25-26(29-24)31-32-30-25)20(17-7-3-1-4-8-17)13-14-28-19-11-12-21(23(33)15-19)18-9-5-2-6-10-18/h1-10,16,19-21,23,28,33H,11-15H2,(H3,27,29,30,31,32)/t19?,20?,21-,23+/m1/s1
InChIKeyBFSGOOWHIQEHQS-QORUQQEXSA-N
XLogP3.74
TPSA112.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol with MolForge

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Related Compounds

7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130450939
7-[(1R)-1-phenyl-3-[[(3R,6S)-6-phenyloxan-3-yl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162643421
7-[(1R)-1-phenyl-3-phenylmethoxypropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162670874
7-[(1R)-3-(benzylamino)-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162676863
7-[1-(2-fluorophenyl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371639
7-[1-(2-fluoro-5-methylphenyl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371753
1-[(4R)-4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099251
1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099252
7-[3-[[4-(4-fluorophenyl)cyclohexyl]amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099259
7-[1-(3-fluorophenyl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099402
4-[4-Amino-5-(4-amino-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 162434490
2-[4-[[2-Amino-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol
CID 167228033

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol (CID 145371811) is trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol is Nc1cc(C(CCNC2CC[C@H](c3ccccc3)[C@@H](O)C2)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol?
The InChIKey is BFSGOOWHIQEHQS-QORUQQEXSA-N. The full InChI is InChI=1S/C26H30N6O/c27-24-16-22(25-26(29-24)31-32-30-25)20(17-7-3-1-4-8-17)13-14-28-19-11-12-21(23(33)15-19)18-9-5-2-6-10-18/h1-10,16,19-21,23,28,33H,11-15H2,(H3,27,29,30,31,32)/t19?,20?,21-,23+/m1/s1.
What are the key properties of trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol?
trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol has a molecular weight of 442.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-5-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol is sourced from PubChem (CID 145371811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).