2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C24H27ClN10O2 — CID 118253451

About 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253451) has the molecular formula C24H27ClN10O2 and a molecular weight of 523.00 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 118253451
• Molecular Formula: C24H27ClN10O2
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: COC[C@@H](O)CN1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
• InChI: InChI=1S/C24H27ClN10O2/c1-37-14-18(36)13-33-4-6-34(7-5-33)20-9-15(10-26)8-19(21(20)25)30-24-31-22(29-16-2-3-16)23-28-12-17(11-27)35(23)32-24/h8-9,12,16,18,36H,2-7,13-14H2,1H3,(H2,29,30,31,32)/t18-/m0/s1
• InChIKey: GZQDMAIQJAFISO-SFHVURJKSA-N
• XLogP: 1.97
• TPSA: 150.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
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 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253451) is 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

What is the SMILES notation for 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is COC[C@@H](O)CN1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1.

What is the InChIKey of 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The InChIKey is GZQDMAIQJAFISO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27ClN10O2/c1-37-14-18(36)13-33-4-6-34(7-5-33)20-9-15(10-26)8-19(21(20)25)30-24-31-22(29-16-2-3-16)23-28-12-17(11-27)35(23)32-24/h8-9,12,16,18,36H,2-7,13-14H2,1H3,(H2,29,30,31,32)/t18-/m0/s1.

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

2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 523.00 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).