2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

C30H41N9OS — CID 162376234

About 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (PubChem CID 162376234) has the molecular formula C30H41N9OS and a molecular weight of 575.79 g/mol. Its IUPAC name is 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• PubChem CID: 162376234
• Molecular Formula: C30H41N9OS
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.32
• IUPAC Name: 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• SMILES: CC1(C(=O)/N=C(\N)c2cc(N3CCNCC3)cc(N3CCC(N4CCCC4)CC3)n2)CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C30H41N9OS/c1-30(8-4-5-24-26(30)22(19-31)28(33)41-24)29(40)36-27(32)23-17-21(38-15-9-34-10-16-38)18-25(35-23)39-13-6-20(7-14-39)37-11-2-3-12-37/h17-18,20,34H,2-16,33H2,1H3,(H2,32,36,40)
• InChIKey: AMEHZCHFVGIDDF-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The IUPAC name of 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (CID 162376234) is 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

What is the SMILES notation for 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The canonical SMILES for 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is CC1(C(=O)/N=C(\N)c2cc(N3CCNCC3)cc(N3CCC(N4CCCC4)CC3)n2)CCCc2sc(N)c(C#N)c21.

What is the InChIKey of 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The InChIKey is AMEHZCHFVGIDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9OS/c1-30(8-4-5-24-26(30)22(19-31)28(33)41-24)29(40)36-27(32)23-17-21(38-15-9-34-10-16-38)18-25(35-23)39-13-6-20(7-14-39)37-11-2-3-12-37/h17-18,20,34H,2-16,33H2,1H3,(H2,32,36,40).

What are the key properties of 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide has a molecular weight of 575.79 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162376234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).