7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C27H31N5O2 — CID 66712599

About 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66712599) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 66712599
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: CC(C)(C)OCc1cccc(-c2ccc3cnc(Nc4cccc(N5CCOCC5)c4)nn23)c1
• InChI: InChI=1S/C27H31N5O2/c1-27(2,3)34-19-20-6-4-7-21(16-20)25-11-10-24-18-28-26(30-32(24)25)29-22-8-5-9-23(17-22)31-12-14-33-15-13-31/h4-11,16-18H,12-15,19H2,1-3H3,(H,29,30)
• InChIKey: WHUIUDIHMVHJOX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 63.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66712599) is 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CC(C)(C)OCc1cccc(-c2ccc3cnc(Nc4cccc(N5CCOCC5)c4)nn23)c1.

What is the InChIKey of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is WHUIUDIHMVHJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-27(2,3)34-19-20-6-4-7-21(16-20)25-11-10-24-18-28-26(30-32(24)25)29-22-8-5-9-23(17-22)31-12-14-33-15-13-31/h4-11,16-18H,12-15,19H2,1-3H3,(H,29,30).

What are the key properties of 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 457.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66712599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).