6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one

C26H28N6O3 — CID 58094492

IUPAC6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCCOc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCO[C@@H](C)C4)c(C)c3)n2)cn1
InChIInChI=1S/C26H28N6O3/c1-4-34-26-28-13-19(14-29-26)21-12-18-7-8-27-25(33)23(18)24(31-21)30-20-5-6-22(16(2)11-20)32-9-10-35-17(3)15-32/h5-8,11-14,17H,4,9-10,15H2,1-3H3,(H,27,33)(H,30,31)/t17-/m0/s1
InChIKeyXUIVSAJFZLOZKM-KRWDZBQOSA-N
MW472.55 g/mol
LogP4.06
Rot. Bonds6

About 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one

6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58094492) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58094492
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCCOc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCO[C@@H](C)C4)c(C)c3)n2)cn1
InChIInChI=1S/C26H28N6O3/c1-4-34-26-28-13-19(14-29-26)21-12-18-7-8-27-25(33)23(18)24(31-21)30-20-5-6-22(16(2)11-20)32-9-10-35-17(3)15-32/h5-8,11-14,17H,4,9-10,15H2,1-3H3,(H,27,33)(H,30,31)/t17-/m0/s1
InChIKeyXUIVSAJFZLOZKM-KRWDZBQOSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one (CID 58094492) is 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one is CCOc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCO[C@@H](C)C4)c(C)c3)n2)cn1.
What is the InChIKey of 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is XUIVSAJFZLOZKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-4-34-26-28-13-19(14-29-26)21-12-18-7-8-27-25(33)23(18)24(31-21)30-20-5-6-22(16(2)11-20)32-9-10-35-17(3)15-32/h5-8,11-14,17H,4,9-10,15H2,1-3H3,(H,27,33)(H,30,31)/t17-/m0/s1.
What are the key properties of 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one?
6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 472.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxypyrimidin-5-yl)-8-[3-methyl-4-[(2S)-2-methylmorpholin-4-yl]anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).