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

C34H37N7O4S — CID 58728983

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

1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide (PubChem CID 58728983) has the molecular formula C34H37N7O4S and a molecular weight of 639.78 g/mol. Its IUPAC name is 1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide
• PubChem CID: 58728983
• Molecular Formula: C34H37N7O4S
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.26
• IUPAC Name: 1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(C(N)=O)CC3)c(N)c2)n1
• InChI: InChI=1S/C34H37N7O4S/c1-19-23(7-5-8-26(19)39-32(43)29-16-21-6-3-4-9-28(21)46-29)27-18-40(2)34(45)31(38-27)37-22-10-11-24(25(35)17-22)33(44)41-14-12-20(13-15-41)30(36)42/h5,7-8,10-11,16-18,20H,3-4,6,9,12-15,35H2,1-2H3,(H2,36,42)(H,37,38)(H,39,43)
• InChIKey: PWGPHEPNPDVBHK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 165.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide (CID 58728983) is 1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide.

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

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

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

The InChIKey is PWGPHEPNPDVBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4S/c1-19-23(7-5-8-26(19)39-32(43)29-16-21-6-3-4-9-28(21)46-29)27-18-40(2)34(45)31(38-27)37-22-10-11-24(25(35)17-22)33(44)41-14-12-20(13-15-41)30(36)42/h5,7-8,10-11,16-18,20H,3-4,6,9,12-15,35H2,1-2H3,(H2,36,42)(H,37,38)(H,39,43).

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

1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide has a molecular weight of 639.78 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 58728983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).