6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one

C25H26N6O4S — CID 58166727

IUPAC6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CN(CCS(C)(=O)=O)C4)cc3)n2)n1
InChIInChI=1S/C25H26N6O4S/c1-35-22-13-26-12-21(29-22)20-11-17-7-8-27-25(32)23(17)24(30-20)28-19-5-3-16(4-6-19)18-14-31(15-18)9-10-36(2,33)34/h3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,27,32)(H,28,30)
InChIKeyOJAZEIIWVVTGLN-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.58
Rot. Bonds8

About 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one

6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58166727) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58166727
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC Name6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CN(CCS(C)(=O)=O)C4)cc3)n2)n1
InChIInChI=1S/C25H26N6O4S/c1-35-22-13-26-12-21(29-22)20-11-17-7-8-27-25(32)23(17)24(30-20)28-19-5-3-16(4-6-19)18-14-31(15-18)9-10-36(2,33)34/h3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,27,32)(H,28,30)
InChIKeyOJAZEIIWVVTGLN-UHFFFAOYSA-N
XLogP2.58
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 58093719
CID 58093719
CID 58094426
CID 58094426
CID 66959285
CID 66959285
CID 139503471
CID 139503471
CID 66959274
CID 66959274
CID 66959287
CID 66959287
CID 139509975
CID 139509975
CID 139510075
CID 139510075
CID 139512803
CID 139512803
CID 46918245
CID 46918245
CID 50924736
CID 50924736
CID 58093625
CID 58093625

Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one (CID 58166727) is 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one is COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CN(CCS(C)(=O)=O)C4)cc3)n2)n1.
What is the InChIKey of 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is OJAZEIIWVVTGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-35-22-13-26-12-21(29-22)20-11-17-7-8-27-25(32)23(17)24(30-20)28-19-5-3-16(4-6-19)18-14-31(15-18)9-10-36(2,33)34/h3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,27,32)(H,28,30).
What are the key properties of 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one?
6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 506.59 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxypyrazin-2-yl)-8-[4-[1-(2-methylsulfonylethyl)azetidin-3-yl]anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58166727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).