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

C29H41N9OS — CID 162376104

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

2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide (PubChem CID 162376104) has the molecular formula C29H41N9OS and a molecular weight of 563.78 g/mol. Its IUPAC name is 2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide
• PubChem CID: 162376104
• Molecular Formula: C29H41N9OS
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.32
• IUPAC Name: 2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide
• SMILES: CC1(C(=O)/N=C(\N)c2cc(N3CCNCC3)cc(N3CCN(CC4CC4)CC3)n2)CCCC2=C1C(C#N)C(N)S2
• InChI: InChI=1S/C29H41N9OS/c1-29(6-2-3-23-25(29)21(17-30)27(32)40-23)28(39)35-26(31)22-15-20(37-9-7-33-8-10-37)16-24(34-22)38-13-11-36(12-14-38)18-19-4-5-19/h15-16,19,21,27,33H,2-14,18,32H2,1H3,(H2,31,35,39)
• InChIKey: FDFKKBJGPORSHI-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	1.87
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-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide?

The IUPAC name of 2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide (CID 162376104) is 2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide.

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

The canonical SMILES for 2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide is CC1(C(=O)/N=C(\N)c2cc(N3CCNCC3)cc(N3CCN(CC4CC4)CC3)n2)CCCC2=C1C(C#N)C(N)S2.

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

The InChIKey is FDFKKBJGPORSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N9OS/c1-29(6-2-3-23-25(29)21(17-30)27(32)40-23)28(39)35-26(31)22-15-20(37-9-7-33-8-10-37)16-24(34-22)38-13-11-36(12-14-38)18-19-4-5-19/h15-16,19,21,27,33H,2-14,18,32H2,1H3,(H2,31,35,39).

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

2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide has a molecular weight of 563.78 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[amino-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-3,5,6,7-tetrahydro-2H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162376104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).