[4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid

C26H31ClN10O3 — CID 130364307

About [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid

[4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid (PubChem CID 130364307) has the molecular formula C26H31ClN10O3 and a molecular weight of 567.05 g/mol. Its IUPAC name is [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid
• PubChem CID: 130364307
• Molecular Formula: C26H31ClN10O3
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.23
• IUPAC Name: [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid
• SMILES: COC1CCN(C2CN(c3cc(N(C)C(=O)O)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)CC1
• InChI: InChI=1S/C26H31ClN10O3/c1-34(26(38)39)16-9-20(22(27)21(10-16)36-13-18(14-36)35-7-5-19(40-2)6-8-35)31-25-32-23(30-15-3-4-15)24-29-12-17(11-28)37(24)33-25/h9-10,12,15,18-19H,3-8,13-14H2,1-2H3,(H,38,39)(H2,30,31,32,33)
• InChIKey: OPLOHPRMYCBOBX-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 147.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
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 [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid?

The IUPAC name of [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid (CID 130364307) is [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid.

What is the SMILES notation for [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid?

The canonical SMILES for [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid is COC1CCN(C2CN(c3cc(N(C)C(=O)O)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)CC1.

What is the InChIKey of [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid?

The InChIKey is OPLOHPRMYCBOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN10O3/c1-34(26(38)39)16-9-20(22(27)21(10-16)36-13-18(14-36)35-7-5-19(40-2)6-8-35)31-25-32-23(30-15-3-4-15)24-29-12-17(11-28)37(24)33-25/h9-10,12,15,18-19H,3-8,13-14H2,1-2H3,(H,38,39)(H2,30,31,32,33).

What are the key properties of [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid?

[4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid has a molecular weight of 567.05 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 130364307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).