N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C33H31N7O2S — CID 68677815

About N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68677815) has the molecular formula C33H31N7O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 68677815
• Molecular Formula: C33H31N7O2S
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.23
• IUPAC Name: N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(C=CCNCc4cnc(C)cn4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C33H31N7O2S/c1-20-15-37-24(18-36-20)17-35-12-6-8-23-16-38-32(34)30-25(19-43-31(23)30)21-10-11-26(29(14-21)42-3)39-33(41)28-13-22-7-4-5-9-27(22)40(28)2/h4-11,13-16,18-19,35H,12,17H2,1-3H3,(H2,34,38)(H,39,41)
• InChIKey: MCXMGCZBWVPPSC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68677815) is N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CCNCc4cnc(C)cn4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is MCXMGCZBWVPPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2S/c1-20-15-37-24(18-36-20)17-35-12-6-8-23-16-38-32(34)30-25(19-43-31(23)30)21-10-11-26(29(14-21)42-3)39-33(41)28-13-22-7-4-5-9-27(22)40(28)2/h4-11,13-16,18-19,35H,12,17H2,1-3H3,(H2,34,38)(H,39,41).

What are the key properties of N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 589.73 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68677815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).