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

C24H30N6O2S — CID 123447328

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

7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 123447328) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 123447328
• Molecular Formula: C24H30N6O2S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.22
• IUPAC Name: 7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCC(C)(N)C1
• InChI: InChI=1S/C24H30N6O2S/c1-14-7-15-9-19(33-22(15)18(8-14)32-4)20-16(11-31-3)17(10-29-6-5-24(2,26)12-29)30-21(20)23(25)27-13-28-30/h7-9,13H,5-6,10-12,26H2,1-4H3,(H2,25,27,28)
• InChIKey: WNUXYTTWUXBQMA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 103.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 123447328) is 7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

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

The canonical SMILES for 7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCC(C)(N)C1.

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

The InChIKey is WNUXYTTWUXBQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-14-7-15-9-19(33-22(15)18(8-14)32-4)20-16(11-31-3)17(10-29-6-5-24(2,26)12-29)30-21(20)23(25)27-13-28-30/h7-9,13H,5-6,10-12,26H2,1-4H3,(H2,25,27,28).

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

7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 466.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 123447328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).