4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

C26H31ClN6OS — CID 91496627

About 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 91496627) has the molecular formula C26H31ClN6OS and a molecular weight of 511.10 g/mol. Its IUPAC name is 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 91496627
• Molecular Formula: C26H31ClN6OS
• Molecular Weight: 511.10 g/mol
• Exact Mass: 510.20
• IUPAC Name: 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: CC=C(CN1CCC(CNC(=O)c2cc(N)c(C#N)c(Cl)n2)CC1)SC(=CCC)c1ccccn1
• InChI: InChI=1S/C26H31ClN6OS/c1-3-7-24(22-8-5-6-11-30-22)35-19(4-2)17-33-12-9-18(10-13-33)16-31-26(34)23-14-21(29)20(15-28)25(27)32-23/h4-8,11,14,18H,3,9-10,12-13,16-17H2,1-2H3,(H2,29,32)(H,31,34)
• InChIKey: LDERPXATZKJUDI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 107.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.10
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 91496627) is 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is CC=C(CN1CCC(CNC(=O)c2cc(N)c(C#N)c(Cl)n2)CC1)SC(=CCC)c1ccccn1.

What is the InChIKey of 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is LDERPXATZKJUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6OS/c1-3-7-24(22-8-5-6-11-30-22)35-19(4-2)17-33-12-9-18(10-13-33)16-31-26(34)23-14-21(29)20(15-28)25(27)32-23/h4-8,11,14,18H,3,9-10,12-13,16-17H2,1-2H3,(H2,29,32)(H,31,34).

What are the key properties of 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 511.10 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-chloro-5-cyano-N-[[1-[2-(1-pyridin-2-ylbut-1-enylsulfanyl)but-2-enyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91496627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).