2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C23H26ClN11 — CID 86708600

About 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 86708600) has the molecular formula C23H26ClN11 and a molecular weight of 491.99 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 86708600
• Molecular Formula: C23H26ClN11
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.21
• IUPAC Name: 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CC(N4CCN(C)CC4)C3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C23H26ClN11/c1-3-27-21-22-28-12-16(11-26)35(22)31-23(30-21)29-18-8-15(10-25)9-19(20(18)24)34-13-17(14-34)33-6-4-32(2)5-7-33/h8-9,12,17H,3-7,13-14H2,1-2H3,(H2,27,29,30,31)
• InChIKey: KWHOEFAPRMOQED-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 86708600) is 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

What is the SMILES notation for 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is CCNc1nc(Nc2cc(C#N)cc(N3CC(N4CCN(C)CC4)C3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The InChIKey is KWHOEFAPRMOQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN11/c1-3-27-21-22-28-12-16(11-26)35(22)31-23(30-21)29-18-8-15(10-25)9-19(20(18)24)34-13-17(14-34)33-6-4-32(2)5-7-33/h8-9,12,17H,3-7,13-14H2,1-2H3,(H2,27,29,30,31).

What are the key properties of 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 491.99 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 86708600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).