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

C25H24ClN5O3S — CID 118213160

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H24ClN5O3S/c1-14-6-23(27)31-15(2)21(14)13-30-25(32)17-4-5-28-20(11-17)8-16-7-18-10-19(26)12-29-24(18)22(9-16)35(3,33)34/h4-7,9-12H,8,13H2,1-3H3,(H2,27,31)(H,30,32)
InChIKeyLOAAVKXHIOVCPQ-UHFFFAOYSA-N
MW510.02 g/mol
LogP3.80
Rot. Bonds6

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118213160) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118213160
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H24ClN5O3S/c1-14-6-23(27)31-15(2)21(14)13-30-25(32)17-4-5-28-20(11-17)8-16-7-18-10-19(26)12-29-24(18)22(9-16)35(3,33)34/h4-7,9-12H,8,13H2,1-3H3,(H2,27,31)(H,30,32)
InChIKeyLOAAVKXHIOVCPQ-UHFFFAOYSA-N
XLogP3.80
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.80
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-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118213160) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-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-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(Cl)cc3c2)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is LOAAVKXHIOVCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-14-6-23(27)31-15(2)21(14)13-30-25(32)17-4-5-28-20(11-17)8-16-7-18-10-19(26)12-29-24(18)22(9-16)35(3,33)34/h4-7,9-12H,8,13H2,1-3H3,(H2,27,31)(H,30,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 3.80, 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-chloro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).