4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile

C22H25ClN8 — CID 123854476

About 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile

4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile (PubChem CID 123854476) has the molecular formula C22H25ClN8 and a molecular weight of 436.95 g/mol. Its IUPAC name is 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile
• PubChem CID: 123854476
• Molecular Formula: C22H25ClN8
• Molecular Weight: 436.95 g/mol
• Exact Mass: 436.19
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile
• SMILES: Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C4CCN(C)CC4)c3Cl)nn12
• InChI: InChI=1S/C22H25ClN8/c1-13-12-25-21-20(26-16-3-4-16)28-22(29-31(13)21)27-18-10-14(11-24)9-17(19(18)23)15-5-7-30(2)8-6-15/h9-10,12,15-16H,3-8H2,1-2H3,(H2,26,27,28,29)
• InChIKey: LVMYFDXHEVEPDN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 94.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.95
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile?

The IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile (CID 123854476) is 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile.

What is the SMILES notation for 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile?

The canonical SMILES for 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile is Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C4CCN(C)CC4)c3Cl)nn12.

What is the InChIKey of 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile?

The InChIKey is LVMYFDXHEVEPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8/c1-13-12-25-21-20(26-16-3-4-16)28-22(29-31(13)21)27-18-10-14(11-24)9-17(19(18)23)15-5-7-30(2)8-6-15/h9-10,12,15-16H,3-8H2,1-2H3,(H2,26,27,28,29).

What are the key properties of 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile?

4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile has a molecular weight of 436.95 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile is sourced from PubChem (CID 123854476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).