ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one

C48H48N12O6 — CID 66888023

IUPACethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
SMILESCCOC(=O)Cn1nccc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(N3CCOCC3)cc2)n1.Cc1nccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIInChI=1S/C25H26N6O4.C23H22N6O2/c1-2-35-22(32)16-31-21(8-10-27-31)20-15-17-7-9-26-25(33)23(17)24(29-20)28-18-3-5-19(6-4-18)30-11-13-34-14-12-30;1-15-24-9-7-19(26-15)20-14-16-6-8-25-23(30)21(16)22(28-20)27-17-2-4-18(5-3-17)29-10-12-31-13-11-29/h3-10,15H,2,11-14,16H2,1H3,(H,26,33)(H,28,29);2-9,14H,10-13H2,1H3,(H,25,30)(H,27,28)
InChIKeyYQZJGWBZBKUGSW-UHFFFAOYSA-N
MW888.99 g/mol
LogP6.20
Rot. Bonds11

About ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one

ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one (PubChem CID 66888023) has the molecular formula C48H48N12O6 and a molecular weight of 888.99 g/mol. Its IUPAC name is ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Nameethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
PubChem CID66888023
Molecular FormulaC48H48N12O6
Molecular Weight888.99 g/mol
Exact Mass888.38
IUPAC Nameethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
SMILESCCOC(=O)Cn1nccc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(N3CCOCC3)cc2)n1.Cc1nccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIInChI=1S/C25H26N6O4.C23H22N6O2/c1-2-35-22(32)16-31-21(8-10-27-31)20-15-17-7-9-26-25(33)23(17)24(29-20)28-18-3-5-19(6-4-18)30-11-13-34-14-12-30;1-15-24-9-7-19(26-15)20-14-16-6-8-25-23(30)21(16)22(28-20)27-17-2-4-18(5-3-17)29-10-12-31-13-11-29/h3-10,15H,2,11-14,16H2,1H3,(H,26,33)(H,28,29);2-9,14H,10-13H2,1H3,(H,25,30)(H,27,28)
InChIKeyYQZJGWBZBKUGSW-UHFFFAOYSA-N
XLogP6.20
TPSA210.40 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.99
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?
The IUPAC name of ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one (CID 66888023) is ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one is CCOC(=O)Cn1nccc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(N3CCOCC3)cc2)n1.Cc1nccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)n1.
What is the InChIKey of ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?
The InChIKey is YQZJGWBZBKUGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4.C23H22N6O2/c1-2-35-22(32)16-31-21(8-10-27-31)20-15-17-7-9-26-25(33)23(17)24(29-20)28-18-3-5-19(6-4-18)30-11-13-34-14-12-30;1-15-24-9-7-19(26-15)20-14-16-6-8-25-23(30)21(16)22(28-20)27-17-2-4-18(5-3-17)29-10-12-31-13-11-29/h3-10,15H,2,11-14,16H2,1H3,(H,26,33)(H,28,29);2-9,14H,10-13H2,1H3,(H,25,30)(H,27,28).
What are the key properties of ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?
ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one has a molecular weight of 888.99 g/mol, XLogP of 6.20, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrazol-1-yl]acetate;6-(2-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66888023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).