7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

C28H36N8 — CID 130431163

IUPAC7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNC2CCC(c3ccccc3)CC2)c2cnn(C3CCCC3)c2)c2n[nH]nc2n1
InChIInChI=1S/C28H36N8/c29-26-16-25(27-28(32-26)34-35-33-27)24(21-17-31-36(18-21)23-8-4-5-9-23)14-15-30-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-3,6-7,16-18,20,22-24,30H,4-5,8-15H2,(H3,29,32,33,34,35)
InChIKeyPTQCRXJGFCDPLN-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.08
Rot. Bonds8

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

7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130431163) has the molecular formula C28H36N8 and a molecular weight of 484.65 g/mol. Its IUPAC name is 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130431163
Molecular FormulaC28H36N8
Molecular Weight484.65 g/mol
Exact Mass484.31
IUPAC Name7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNC2CCC(c3ccccc3)CC2)c2cnn(C3CCCC3)c2)c2n[nH]nc2n1
InChIInChI=1S/C28H36N8/c29-26-16-25(27-28(32-26)34-35-33-27)24(21-17-31-36(18-21)23-8-4-5-9-23)14-15-30-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-3,6-7,16-18,20,22-24,30H,4-5,8-15H2,(H3,29,32,33,34,35)
InChIKeyPTQCRXJGFCDPLN-UHFFFAOYSA-N
XLogP5.08
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130431163) is 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCNC2CCC(c3ccccc3)CC2)c2cnn(C3CCCC3)c2)c2n[nH]nc2n1.
What is the InChIKey of 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is PTQCRXJGFCDPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8/c29-26-16-25(27-28(32-26)34-35-33-27)24(21-17-31-36(18-21)23-8-4-5-9-23)14-15-30-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-3,6-7,16-18,20,22-24,30H,4-5,8-15H2,(H3,29,32,33,34,35).
What are the key properties of 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 484.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1-cyclopentylpyrazol-4-yl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130431163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).