1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide

C39H41N7O3S — CID 66899563

About 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide

1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 66899563) has the molecular formula C39H41N7O3S and a molecular weight of 687.87 g/mol. Its IUPAC name is 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
• PubChem CID: 66899563
• Molecular Formula: C39H41N7O3S
• Molecular Weight: 687.87 g/mol
• Exact Mass: 687.30
• IUPAC Name: 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCC(C(N)=O)CC3)c(Nc3ccccc3)c2)n1
• InChI: InChI=1S/C39H41N7O3S/c1-24-29(12-8-13-30(24)44-38(48)35-21-26-9-6-7-14-34(26)50-35)32-23-45(2)39(49)37(43-32)42-28-15-16-33(46-19-17-25(18-20-46)36(40)47)31(22-28)41-27-10-4-3-5-11-27/h3-5,8,10-13,15-16,21-23,25,41H,6-7,9,14,17-20H2,1-2H3,(H2,40,47)(H,42,43)(H,44,48)
• InChIKey: ZPTPFRLSXVWNRN-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 134.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.87
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide (CID 66899563) is 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCC(C(N)=O)CC3)c(Nc3ccccc3)c2)n1.

What is the InChIKey of 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?

The InChIKey is ZPTPFRLSXVWNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O3S/c1-24-29(12-8-13-30(24)44-38(48)35-21-26-9-6-7-14-34(26)50-35)32-23-45(2)39(49)37(43-32)42-28-15-16-33(46-19-17-25(18-20-46)36(40)47)31(22-28)41-27-10-4-3-5-11-27/h3-5,8,10-13,15-16,21-23,25,41H,6-7,9,14,17-20H2,1-2H3,(H2,40,47)(H,42,43)(H,44,48).

What are the key properties of 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?

1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 687.87 g/mol, XLogP of 7.14, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 66899563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).