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

C24H27ClN10O — CID 118253506

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

2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253506) has the molecular formula C24H27ClN10O and a molecular weight of 507.00 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-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-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 118253506
• Molecular Formula: C24H27ClN10O
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CCN(CC4(C)COC4)CC3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C24H27ClN10O/c1-3-28-21-22-29-12-17(11-27)35(22)32-23(31-21)30-18-8-16(10-26)9-19(20(18)25)34-6-4-33(5-7-34)13-24(2)14-36-15-24/h8-9,12H,3-7,13-15H2,1-2H3,(H2,28,30,31,32)
• InChIKey: XVBAKKZKFQHORW-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 130.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	2.85
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-[4-[(3-methyloxetan-3-yl)methyl]piperazin-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-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253506) is 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-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-[4-[(3-methyloxetan-3-yl)methyl]piperazin-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-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is CCNc1nc(Nc2cc(C#N)cc(N3CCN(CC4(C)COC4)CC3)c2Cl)nn2c(C#N)cnc12.

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

The InChIKey is XVBAKKZKFQHORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN10O/c1-3-28-21-22-29-12-17(11-27)35(22)32-23(31-21)30-18-8-16(10-26)9-19(20(18)25)34-6-4-33(5-7-34)13-24(2)14-36-15-24/h8-9,12H,3-7,13-15H2,1-2H3,(H2,28,30,31,32).

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

2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 507.00 g/mol, XLogP of 2.85, 7 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-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).