3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one

C30H30N6O3 — CID 158623082

About 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one

3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 158623082) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one
• PubChem CID: 158623082
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one
• SMILES: COc1ccc(C(=O)CCc2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)cc1
• InChI: InChI=1S/C30H30N6O3/c1-38-24-8-6-21(7-9-24)28(37)10-5-20-3-2-4-22(17-20)27-18-25(29-30(31)32-19-34-36(27)29)26-11-14-33-35(26)23-12-15-39-16-13-23/h2-4,6-9,11,14,17-19,23H,5,10,12-13,15-16H2,1H3,(H2,31,32,34)
• InChIKey: HYGACSCWDZPELG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 109.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one?

The IUPAC name of 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one (CID 158623082) is 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one.

What is the SMILES notation for 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one?

The canonical SMILES for 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CCc2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)cc1.

What is the InChIKey of 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one?

The InChIKey is HYGACSCWDZPELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-38-24-8-6-21(7-9-24)28(37)10-5-20-3-2-4-22(17-20)27-18-25(29-30(31)32-19-34-36(27)29)26-11-14-33-35(26)23-12-15-39-16-13-23/h2-4,6-9,11,14,17-19,23H,5,10,12-13,15-16H2,1H3,(H2,31,32,34).

What are the key properties of 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one?

3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 522.61 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 158623082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).