N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide

C26H27N5O3S — CID 118213052

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4c(C)cc(N)nc4C)ccn3)cc2c1
InChIInChI=1S/C26H27N5O3S/c1-15-7-20-9-18(11-23(35(4,33)34)25(20)29-13-15)10-21-12-19(5-6-28-21)26(32)30-14-22-16(2)8-24(27)31-17(22)3/h5-9,11-13H,10,14H2,1-4H3,(H2,27,31)(H,30,32)
InChIKeyHXOKVKXTISERDZ-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.46
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118213052) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118213052
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4c(C)cc(N)nc4C)ccn3)cc2c1
InChIInChI=1S/C26H27N5O3S/c1-15-7-20-9-18(11-23(35(4,33)34)25(20)29-13-15)10-21-12-19(5-6-28-21)26(32)30-14-22-16(2)8-24(27)31-17(22)3/h5-9,11-13H,10,14H2,1-4H3,(H2,27,31)(H,30,32)
InChIKeyHXOKVKXTISERDZ-UHFFFAOYSA-N
XLogP3.46
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118213052) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4c(C)cc(N)nc4C)ccn3)cc2c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is HXOKVKXTISERDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-15-7-20-9-18(11-23(35(4,33)34)25(20)29-13-15)10-21-12-19(5-6-28-21)26(32)30-14-22-16(2)8-24(27)31-17(22)3/h5-9,11-13H,10,14H2,1-4H3,(H2,27,31)(H,30,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).