N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide

C25H24ClN5O3S — CID 118212524

IUPACN-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc(Cl)c(N)nc4C)ccn3)cc2c1
InChIInChI=1S/C25H24ClN5O3S/c1-14-6-18-7-16(9-22(35(3,33)34)23(18)29-12-14)8-20-10-17(4-5-28-20)25(32)30-13-19-11-21(26)24(27)31-15(19)2/h4-7,9-12H,8,13H2,1-3H3,(H2,27,31)(H,30,32)
InChIKeyTYTCZBRJZJYDRY-UHFFFAOYSA-N
MW510.02 g/mol
LogP3.80
Rot. Bonds6

About N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212524) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118212524
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC NameN-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc(Cl)c(N)nc4C)ccn3)cc2c1
InChIInChI=1S/C25H24ClN5O3S/c1-14-6-18-7-16(9-22(35(3,33)34)23(18)29-12-14)8-20-10-17(4-5-28-20)25(32)30-13-19-11-21(26)24(27)31-15(19)2/h4-7,9-12H,8,13H2,1-3H3,(H2,27,31)(H,30,32)
InChIKeyTYTCZBRJZJYDRY-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-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118212524) is N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc(Cl)c(N)nc4C)ccn3)cc2c1.
What is the InChIKey of N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is TYTCZBRJZJYDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-14-6-18-7-16(9-22(35(3,33)34)23(18)29-12-14)8-20-10-17(4-5-28-20)25(32)30-13-19-11-21(26)24(27)31-15(19)2/h4-7,9-12H,8,13H2,1-3H3,(H2,27,31)(H,30,32).
What are the key properties of N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-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-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).