6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one

C25H25N5O4S — CID 58093741

IUPAC6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(S(C)(=O)=O)C4)cc3)n2)c1
InChIInChI=1S/C25H25N5O4S/c1-34-21-11-19(13-26-14-21)22-12-17-7-9-27-25(31)23(17)24(29-22)28-20-5-3-16(4-6-20)18-8-10-30(15-18)35(2,32)33/h3-7,9,11-14,18H,8,10,15H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyWZARVUUDBGJCTC-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.49
Rot. Bonds6

About 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one

6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58093741) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58093741
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(S(C)(=O)=O)C4)cc3)n2)c1
InChIInChI=1S/C25H25N5O4S/c1-34-21-11-19(13-26-14-21)22-12-17-7-9-27-25(31)23(17)24(29-22)28-20-5-3-16(4-6-20)18-8-10-30(15-18)35(2,32)33/h3-7,9,11-14,18H,8,10,15H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyWZARVUUDBGJCTC-UHFFFAOYSA-N
XLogP3.49
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one (CID 58093741) is 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one is COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(S(C)(=O)=O)C4)cc3)n2)c1.
What is the InChIKey of 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is WZARVUUDBGJCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-34-21-11-19(13-26-14-21)22-12-17-7-9-27-25(31)23(17)24(29-22)28-20-5-3-16(4-6-20)18-8-10-30(15-18)35(2,32)33/h3-7,9,11-14,18H,8,10,15H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one?
6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 491.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxy-3-pyridinyl)-8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58093741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).