methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate

C26H25N5O3 — CID 163272405

IUPACmethyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc3cnc(Nc4cc5c(nc4OC)CCN(C)C5)nc23)c1
InChIInChI=1S/C26H25N5O3/c1-31-11-10-21-19(15-31)13-22(24(28-21)33-2)29-26-27-14-18-8-5-9-20(23(18)30-26)16-6-4-7-17(12-16)25(32)34-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,29,30)
InChIKeyYLEYGPDJYOWRRK-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.22
Rot. Bonds5

About methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate

methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate (PubChem CID 163272405) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate
PubChem CID163272405
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Namemethyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc3cnc(Nc4cc5c(nc4OC)CCN(C)C5)nc23)c1
InChIInChI=1S/C26H25N5O3/c1-31-11-10-21-19(15-31)13-22(24(28-21)33-2)29-26-27-14-18-8-5-9-20(23(18)30-26)16-6-4-7-17(12-16)25(32)34-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,29,30)
InChIKeyYLEYGPDJYOWRRK-UHFFFAOYSA-N
XLogP4.22
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate?
The IUPAC name of methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate (CID 163272405) is methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate?
The canonical SMILES for methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate is COC(=O)c1cccc(-c2cccc3cnc(Nc4cc5c(nc4OC)CCN(C)C5)nc23)c1.
What is the InChIKey of methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate?
The InChIKey is YLEYGPDJYOWRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-31-11-10-21-19(15-31)13-22(24(28-21)33-2)29-26-27-14-18-8-5-9-20(23(18)30-26)16-6-4-7-17(12-16)25(32)34-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,29,30).
What are the key properties of methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate?
methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate has a molecular weight of 455.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]quinazolin-8-yl]benzoate is sourced from PubChem (CID 163272405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).