3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide

C25H29N7O3S — CID 139510081

About 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide

3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide (PubChem CID 139510081) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide
• PubChem CID: 139510081
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide
• SMILES: COc1cc(C)cc2cc(-c3c(CCC(N)=O)c(CN4CCN(C=O)CC4)n4ncnc(N)c34)sc12
• InChI: InChI=1S/C25H29N7O3S/c1-15-9-16-11-20(36-24(16)19(10-15)35-2)22-17(3-4-21(26)34)18(32-23(22)25(27)28-13-29-32)12-30-5-7-31(14-33)8-6-30/h9-11,13-14H,3-8,12H2,1-2H3,(H2,26,34)(H2,27,28,29)
• InChIKey: XTAAJLKNHPYBNC-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 132.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide?

The IUPAC name of 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide (CID 139510081) is 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide.

What is the SMILES notation for 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide?

The canonical SMILES for 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide is COc1cc(C)cc2cc(-c3c(CCC(N)=O)c(CN4CCN(C=O)CC4)n4ncnc(N)c34)sc12.

What is the InChIKey of 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide?

The InChIKey is XTAAJLKNHPYBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-15-9-16-11-20(36-24(16)19(10-15)35-2)22-17(3-4-21(26)34)18(32-23(22)25(27)28-13-29-32)12-30-5-7-31(14-33)8-6-30/h9-11,13-14H,3-8,12H2,1-2H3,(H2,26,34)(H2,27,28,29).

What are the key properties of 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide?

3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide has a molecular weight of 507.62 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide is sourced from PubChem (CID 139510081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).