2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile

C24H25ClN8 — CID 137486929

About 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile

2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile (PubChem CID 137486929) has the molecular formula C24H25ClN8 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
• PubChem CID: 137486929
• Molecular Formula: C24H25ClN8
• Molecular Weight: 460.97 g/mol
• Exact Mass: 460.19
• IUPAC Name: 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
• SMILES: Cc1nccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)C#N)C5)C3)C2)n1
• InChI: InChI=1S/C24H25ClN8/c1-15(10-26)31-11-17-7-19(25)3-4-20(17)33-22(12-31)29-30-23(33)18-8-24(9-18)13-32(14-24)21-5-6-27-16(2)28-21/h3-7,15,18H,8-9,11-14H2,1-2H3
• InChIKey: FDLWEGJNPHGVFB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 86.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.97
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

The IUPAC name of 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile (CID 137486929) is 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile.

What is the SMILES notation for 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

The canonical SMILES for 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile is Cc1nccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)C#N)C5)C3)C2)n1.

What is the InChIKey of 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

The InChIKey is FDLWEGJNPHGVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8/c1-15(10-26)31-11-17-7-19(25)3-4-20(17)33-22(12-31)29-30-23(33)18-8-24(9-18)13-32(14-24)21-5-6-27-16(2)28-21/h3-7,15,18H,8-9,11-14H2,1-2H3.

What are the key properties of 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile?

2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile has a molecular weight of 460.97 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile is sourced from PubChem (CID 137486929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).