N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide

C30H39N7O4S — CID 162376043

About N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide

N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide (PubChem CID 162376043) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide
• PubChem CID: 162376043
• Molecular Formula: C30H39N7O4S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.28
• IUPAC Name: N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide
• SMILES: C=CC(=O)N1CCC(Oc2cc(OCC3CCCN3C)nc(/C(N)=N/C(O)C3CCCc4sc(N)c(C#N)c43)c2)CC1
• InChI: InChI=1S/C30H39N7O4S/c1-3-26(38)37-12-9-19(10-13-37)41-20-14-23(34-25(15-20)40-17-18-6-5-11-36(18)2)28(32)35-30(39)21-7-4-8-24-27(21)22(16-31)29(33)42-24/h3,14-15,18-19,21,30,39H,1,4-13,17,33H2,2H3,(H2,32,35)
• InChIKey: LVASANNFZLKWGS-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 163.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide?

The IUPAC name of N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide (CID 162376043) is N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide.

What is the SMILES notation for N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide?

The canonical SMILES for N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide is C=CC(=O)N1CCC(Oc2cc(OCC3CCCN3C)nc(/C(N)=N/C(O)C3CCCc4sc(N)c(C#N)c43)c2)CC1.

What is the InChIKey of N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide?

The InChIKey is LVASANNFZLKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-3-26(38)37-12-9-19(10-13-37)41-20-14-23(34-25(15-20)40-17-18-6-5-11-36(18)2)28(32)35-30(39)21-7-4-8-24-27(21)22(16-31)29(33)42-24/h3,14-15,18-19,21,30,39H,1,4-13,17,33H2,2H3,(H2,32,35).

What are the key properties of N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide?

N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide has a molecular weight of 593.75 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide is sourced from PubChem (CID 162376043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).