7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

C27H32N6 — CID 155099281

IUPAC7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCC1(NCCC(c2ccccc2)c2cc(N)nc3n[nH]nc23)CCC(c2ccccc2)CC1
InChIInChI=1S/C27H32N6/c1-27(15-12-20(13-16-27)19-8-4-2-5-9-19)29-17-14-22(21-10-6-3-7-11-21)23-18-24(28)30-26-25(23)31-33-32-26/h2-11,18,20,22,29H,12-17H2,1H3,(H3,28,30,31,32,33)
InChIKeyDDKDBPPRVFIAOX-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.16
Rot. Bonds7

About 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 155099281) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID155099281
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCC1(NCCC(c2ccccc2)c2cc(N)nc3n[nH]nc23)CCC(c2ccccc2)CC1
InChIInChI=1S/C27H32N6/c1-27(15-12-20(13-16-27)19-8-4-2-5-9-19)29-17-14-22(21-10-6-3-7-11-21)23-18-24(28)30-26-25(23)31-33-32-26/h2-11,18,20,22,29H,12-17H2,1H3,(H3,28,30,31,32,33)
InChIKeyDDKDBPPRVFIAOX-UHFFFAOYSA-N
XLogP5.16
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 155099281) is 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is CC1(NCCC(c2ccccc2)c2cc(N)nc3n[nH]nc23)CCC(c2ccccc2)CC1.
What is the InChIKey of 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is DDKDBPPRVFIAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6/c1-27(15-12-20(13-16-27)19-8-4-2-5-9-19)29-17-14-22(21-10-6-3-7-11-21)23-18-24(28)30-26-25(23)31-33-32-26/h2-11,18,20,22,29H,12-17H2,1H3,(H3,28,30,31,32,33).
What are the key properties of 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 440.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 155099281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).