2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C28H29ClN12O2 — CID 118253590

About 2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253590) has the molecular formula C28H29ClN12O2 and a molecular weight of 601.08 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]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-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 118253590
• Molecular Formula: C28H29ClN12O2
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.22
• IUPAC Name: 2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN(C3CN(C(=O)C4CCC(=O)N4)C3)CC2)c1
• InChI: InChI=1S/C28H29ClN12O2/c29-24-21(35-28-36-25(33-17-1-2-17)26-32-13-18(12-31)41(26)37-28)9-16(11-30)10-22(24)39-7-5-38(6-8-39)19-14-40(15-19)27(43)20-3-4-23(42)34-20/h9-10,13,17,19-20H,1-8,14-15H2,(H,34,42)(H2,33,35,36,37)
• InChIKey: BTIYVZDDXZBLSQ-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 170.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	1.45
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-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]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-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253590) is 2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]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-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]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-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN(C3CN(C(=O)C4CCC(=O)N4)C3)CC2)c1.

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

The InChIKey is BTIYVZDDXZBLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN12O2/c29-24-21(35-28-36-25(33-17-1-2-17)26-32-13-18(12-31)41(26)37-28)9-16(11-30)10-22(24)39-7-5-38(6-8-39)19-14-40(15-19)27(43)20-3-4-23(42)34-20/h9-10,13,17,19-20H,1-8,14-15H2,(H,34,42)(H2,33,35,36,37).

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

2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 601.08 g/mol, XLogP of 1.45, 7 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-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).