bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

C81H81N15O12S3 — CID 157345548

IUPACbis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
SMILESCc1cc(N)ncc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1
InChIInChI=1S/3C27H27N5O4S/c2*1-18-21(8-9-25(28)31-18)16-30-27(34)20-10-11-29-23(15-20)13-19-6-7-22(24(14-19)37(2,35)36)17-32-12-4-3-5-26(32)33;1-18-11-25(28)30-15-22(18)16-31-27(34)20-8-9-29-23(14-20)12-19-6-7-21(24(13-19)37(2,35)36)17-32-10-4-3-5-26(32)33/h2*3-12,14-15H,13,16-17H2,1-2H3,(H2,28,31)(H,30,34);3-11,13-15H,12,16-17H2,1-2H3,(H2,28,30)(H,31,34)
InChIKeyBGXNLKPGCMZCEB-UHFFFAOYSA-N
MW1552.83 g/mol
LogP7.50
Rot. Bonds24

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

bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 157345548) has the molecular formula C81H81N15O12S3 and a molecular weight of 1552.83 g/mol. Its IUPAC name is bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Namebis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
PubChem CID157345548
Molecular FormulaC81H81N15O12S3
Molecular Weight1552.83 g/mol
Exact Mass1551.54
IUPAC Namebis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
SMILESCc1cc(N)ncc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1
InChIInChI=1S/3C27H27N5O4S/c2*1-18-21(8-9-25(28)31-18)16-30-27(34)20-10-11-29-23(15-20)13-19-6-7-22(24(14-19)37(2,35)36)17-32-12-4-3-5-26(32)33;1-18-11-25(28)30-15-22(18)16-31-27(34)20-8-9-29-23(14-20)12-19-6-7-21(24(13-19)37(2,35)36)17-32-10-4-3-5-26(32)33/h2*3-12,14-15H,13,16-17H2,1-2H3,(H2,28,31)(H,30,34);3-11,13-15H,12,16-17H2,1-2H3,(H2,28,30)(H,31,34)
InChIKeyBGXNLKPGCMZCEB-UHFFFAOYSA-N
XLogP7.50
TPSA411.12 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001552.83
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (CID 157345548) is bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1cc(N)ncc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)c(S(C)(=O)=O)c2)c1.
What is the InChIKey of bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is BGXNLKPGCMZCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H27N5O4S/c2*1-18-21(8-9-25(28)31-18)16-30-27(34)20-10-11-29-23(15-20)13-19-6-7-22(24(14-19)37(2,35)36)17-32-12-4-3-5-26(32)33;1-18-11-25(28)30-15-22(18)16-31-27(34)20-8-9-29-23(14-20)12-19-6-7-21(24(13-19)37(2,35)36)17-32-10-4-3-5-26(32)33/h2*3-12,14-15H,13,16-17H2,1-2H3,(H2,28,31)(H,30,34);3-11,13-15H,12,16-17H2,1-2H3,(H2,28,30)(H,31,34).
What are the key properties of bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?
bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 1552.83 g/mol, XLogP of 7.50, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide);N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 157345548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).