5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H29N7O — CID 170967220

About 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 170967220) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 170967220
• Molecular Formula: C27H29N7O
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.24
• IUPAC Name: 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: C=C/N=c1\cc(Oc2ccc(Nc3ncnn4ccc(C5CC6(CNC6)C5)c34)cc2C)ccn1C
• InChI: InChI=1S/C27H29N7O/c1-4-29-24-12-21(7-9-33(24)3)35-23-6-5-20(11-18(23)2)32-26-25-22(8-10-34(25)31-17-30-26)19-13-27(14-19)15-28-16-27/h4-12,17,19,28H,1,13-16H2,2-3H3,(H,30,31,32)/b29-24+
• InChIKey: UKZBNCPKGYKHPT-RMLRFSFXSA-N
• XLogP: 4.42
• TPSA: 80.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 170967220) is 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C=C/N=c1\cc(Oc2ccc(Nc3ncnn4ccc(C5CC6(CNC6)C5)c34)cc2C)ccn1C.

What is the InChIKey of 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is UKZBNCPKGYKHPT-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H29N7O/c1-4-29-24-12-21(7-9-33(24)3)35-23-6-5-20(11-18(23)2)32-26-25-22(8-10-34(25)31-17-30-26)19-13-27(14-19)15-28-16-27/h4-12,17,19,28H,1,13-16H2,2-3H3,(H,30,31,32)/b29-24+.

What are the key properties of 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 467.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 170967220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).