6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one

C26H28N6O3 — CID 66888290

IUPAC6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C)CC4)cc3)n2)c(OC)n1
InChIInChI=1S/C26H28N6O3/c1-32-12-9-17(10-13-32)16-4-6-19(7-5-16)29-23-22-18(8-11-27-24(22)33)14-21(30-23)20-15-28-26(35-3)31-25(20)34-2/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3,(H,27,33)(H,29,30)
InChIKeyNWUSKASNWPDEQN-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.95
Rot. Bonds6

About 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one

6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 66888290) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID66888290
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C)CC4)cc3)n2)c(OC)n1
InChIInChI=1S/C26H28N6O3/c1-32-12-9-17(10-13-32)16-4-6-19(7-5-16)29-23-22-18(8-11-27-24(22)33)14-21(30-23)20-15-28-26(35-3)31-25(20)34-2/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3,(H,27,33)(H,29,30)
InChIKeyNWUSKASNWPDEQN-UHFFFAOYSA-N
XLogP3.95
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (CID 66888290) is 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is COc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C)CC4)cc3)n2)c(OC)n1.
What is the InChIKey of 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is NWUSKASNWPDEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-32-12-9-17(10-13-32)16-4-6-19(7-5-16)29-23-22-18(8-11-27-24(22)33)14-21(30-23)20-15-28-26(35-3)31-25(20)34-2/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3,(H,27,33)(H,29,30).
What are the key properties of 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 472.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66888290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).