3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile

C27H33N7 — CID 138686610

About 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile

3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile (PubChem CID 138686610) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile
• PubChem CID: 138686610
• Molecular Formula: C27H33N7
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.28
• IUPAC Name: 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile
• SMILES: Cc1c(-c2[nH]c3ccc(C4CCC(NCCC#N)CC4)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C27H33N7/c1-16(2)24-25(21-14-34-27(30-15-31-34)18(4)17(21)3)33-23-11-10-22(32-26(23)24)19-6-8-20(9-7-19)29-13-5-12-28/h10-11,14-16,19-20,29,33H,5-9,13H2,1-4H3
• InChIKey: DURXHEVPESYLEY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile?

The IUPAC name of 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile (CID 138686610) is 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile.

What is the SMILES notation for 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile?

The canonical SMILES for 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile is Cc1c(-c2[nH]c3ccc(C4CCC(NCCC#N)CC4)nc3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile?

The InChIKey is DURXHEVPESYLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7/c1-16(2)24-25(21-14-34-27(30-15-31-34)18(4)17(21)3)33-23-11-10-22(32-26(23)24)19-6-8-20(9-7-19)29-13-5-12-28/h10-11,14-16,19-20,29,33H,5-9,13H2,1-4H3.

What are the key properties of 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile?

3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile has a molecular weight of 455.61 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile is sourced from PubChem (CID 138686610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).