tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate

C32H35ClN10O3 — CID 129057487

About tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 129057487) has the molecular formula C32H35ClN10O3 and a molecular weight of 643.15 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 129057487
• Molecular Formula: C32H35ClN10O3
• Molecular Weight: 643.15 g/mol
• Exact Mass: 642.26
• IUPAC Name: tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CCN(Cc1ccc(OC)cc1)c1nc(Nc2cc(C#N)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C32H35ClN10O3/c1-6-40(20-21-7-9-24(45-5)10-8-21)29-28-36-19-23(18-35)43(28)39-30(38-29)37-25-15-22(17-34)16-26(27(25)33)41-11-13-42(14-12-41)31(44)46-32(2,3)4/h7-10,15-16,19H,6,11-14,20H2,1-5H3,(H,37,39)
• InChIKey: ILCMFBZHWNWPNT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 147.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.15
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 129057487) is tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate is CCN(Cc1ccc(OC)cc1)c1nc(Nc2cc(C#N)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is ILCMFBZHWNWPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN10O3/c1-6-40(20-21-7-9-24(45-5)10-8-21)29-28-36-19-23(18-35)43(28)39-30(38-29)37-25-15-22(17-34)16-26(27(25)33)41-11-13-42(14-12-41)31(44)46-32(2,3)4/h7-10,15-16,19H,6,11-14,20H2,1-5H3,(H,37,39).

What are the key properties of tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 643.15 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 129057487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).