2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

C28H37N9O2S — CID 162375983

About 2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (PubChem CID 162375983) has the molecular formula C28H37N9O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is 2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• PubChem CID: 162375983
• Molecular Formula: C28H37N9O2S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.28
• IUPAC Name: 2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• SMILES: [H]/N=C(/NC(=O)C1(C)CCCc2sc(N)c(C#N)c21)c1cc(N2CCNCC2)cc(N2CCN(C3COC3)CC2)n1
• InChI: InChI=1S/C28H37N9O2S/c1-28(4-2-3-22-24(28)20(15-29)26(31)40-22)27(38)34-25(30)21-13-18(35-7-5-32-6-8-35)14-23(33-21)37-11-9-36(10-12-37)19-16-39-17-19/h13-14,19,32H,2-12,16-17,31H2,1H3,(H2,30,34,38)
• InChIKey: QZXKCNVHSZRPRN-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 146.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The IUPAC name of 2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (CID 162375983) is 2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

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

The canonical SMILES for 2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is [H]/N=C(/NC(=O)C1(C)CCCc2sc(N)c(C#N)c21)c1cc(N2CCNCC2)cc(N2CCN(C3COC3)CC2)n1.

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

The InChIKey is QZXKCNVHSZRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O2S/c1-28(4-2-3-22-24(28)20(15-29)26(31)40-22)27(38)34-25(30)21-13-18(35-7-5-32-6-8-35)14-23(33-21)37-11-9-36(10-12-37)19-16-39-17-19/h13-14,19,32H,2-12,16-17,31H2,1H3,(H2,30,34,38).

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

2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide has a molecular weight of 563.73 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162375983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).