N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide

C27H27N5O4S — CID 118212586

About N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide

N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 118212586) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 118212586
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: Cc1cc(N)ncc1CNC(=O)c1ccnc(Cc2ccc(Cc3ccc[nH]c3=O)c(S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C27H27N5O4S/c1-17-10-25(28)31-15-22(17)16-32-27(34)21-7-9-29-23(14-21)11-18-5-6-19(24(12-18)37(2,35)36)13-20-4-3-8-30-26(20)33/h3-10,12,14-15H,11,13,16H2,1-2H3,(H2,28,31)(H,30,33)(H,32,34)
• InChIKey: AYULRBLCIIFHEI-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide (CID 118212586) is N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1cc(N)ncc1CNC(=O)c1ccnc(Cc2ccc(Cc3ccc[nH]c3=O)c(S(C)(=O)=O)c2)c1.

What is the InChIKey of N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is AYULRBLCIIFHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-17-10-25(28)31-15-22(17)16-32-27(34)21-7-9-29-23(14-21)11-18-5-6-19(24(12-18)37(2,35)36)13-20-4-3-8-30-26(20)33/h3-10,12,14-15H,11,13,16H2,1-2H3,(H2,28,31)(H,30,33)(H,32,34).

What are the key properties of N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?

N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).