2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C29H28ClN9O — CID 147093343

About 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 147093343) has the molecular formula C29H28ClN9O and a molecular weight of 554.06 g/mol. Its IUPAC name is 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 147093343
• Molecular Formula: C29H28ClN9O
• Molecular Weight: 554.06 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCCCC4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1
• InChI: InChI=1S/C29H28ClN9O/c1-40-23-9-5-19(6-10-23)18-38(21-7-8-21)28-27-33-17-22(16-32)39(27)36-29(35-28)34-24-13-20(15-31)14-25(26(24)30)37-11-3-2-4-12-37/h5-6,9-10,13-14,17,21H,2-4,7-8,11-12,18H2,1H3,(H,34,36)
• InChIKey: BJGBAWMICJAUHO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 118.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.06
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 147093343) is 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

What is the SMILES notation for 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCCCC4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1.

What is the InChIKey of 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The InChIKey is BJGBAWMICJAUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN9O/c1-40-23-9-5-19(6-10-23)18-38(21-7-8-21)28-27-33-17-22(16-32)39(27)36-29(35-28)34-24-13-20(15-31)14-25(26(24)30)37-11-3-2-4-12-37/h5-6,9-10,13-14,17,21H,2-4,7-8,11-12,18H2,1H3,(H,34,36).

What are the key properties of 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 554.06 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 147093343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).