2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile

C24H24ClN9 — CID 137486891

About 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile

2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 137486891) has the molecular formula C24H24ClN9 and a molecular weight of 473.97 g/mol. Its IUPAC name is 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile
• PubChem CID: 137486891
• Molecular Formula: C24H24ClN9
• Molecular Weight: 473.97 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile
• SMILES: CC(C)(C#N)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3nccc(C#N)n3)CC2)C1
• InChI: InChI=1S/C24H24ClN9/c1-24(2,15-27)33-13-17-11-18(25)3-4-20(17)34-21(14-33)30-31-22(34)16-6-9-32(10-7-16)23-28-8-5-19(12-26)29-23/h3-5,8,11,16H,6-7,9-10,13-14H2,1-2H3
• InChIKey: XOHBAHHZNUCTBA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 110.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.97
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile (CID 137486891) is 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile is CC(C)(C#N)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3nccc(C#N)n3)CC2)C1.

What is the InChIKey of 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile?

The InChIKey is XOHBAHHZNUCTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN9/c1-24(2,15-27)33-13-17-11-18(25)3-4-20(17)34-21(14-33)30-31-22(34)16-6-9-32(10-7-16)23-28-8-5-19(12-26)29-23/h3-5,8,11,16H,6-7,9-10,13-14H2,1-2H3.

What are the key properties of 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile?

2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 473.97 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 137486891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).