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

C27H29N5O5S2 — CID 58094689

IUPAC6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCCS(=O)(=O)c1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(S(C)(=O)=O)CC4)cc3)n2)c1
InChIInChI=1S/C27H29N5O5S2/c1-3-39(36,37)23-14-21(16-28-17-23)24-15-20-8-11-29-27(33)25(20)26(31-24)30-22-6-4-18(5-7-22)19-9-12-32(13-10-19)38(2,34)35/h4-8,11,14-17,19H,3,9-10,12-13H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyUSDTZXPKVOIFEN-UHFFFAOYSA-N
MW567.69 g/mol
LogP3.66
Rot. Bonds7

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

6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58094689) has the molecular formula C27H29N5O5S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58094689
Molecular FormulaC27H29N5O5S2
Molecular Weight567.69 g/mol
Exact Mass567.16
IUPAC Name6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCCS(=O)(=O)c1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(S(C)(=O)=O)CC4)cc3)n2)c1
InChIInChI=1S/C27H29N5O5S2/c1-3-39(36,37)23-14-21(16-28-17-23)24-15-20-8-11-29-27(33)25(20)26(31-24)30-22-6-4-18(5-7-22)19-9-12-32(13-10-19)38(2,34)35/h4-8,11,14-17,19H,3,9-10,12-13H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyUSDTZXPKVOIFEN-UHFFFAOYSA-N
XLogP3.66
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (CID 58094689) is 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is CCS(=O)(=O)c1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(S(C)(=O)=O)CC4)cc3)n2)c1.
What is the InChIKey of 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is USDTZXPKVOIFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S2/c1-3-39(36,37)23-14-21(16-28-17-23)24-15-20-8-11-29-27(33)25(20)26(31-24)30-22-6-4-18(5-7-22)19-9-12-32(13-10-19)38(2,34)35/h4-8,11,14-17,19H,3,9-10,12-13H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 567.69 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).