methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate

C27H26N6O4 — CID 66763860

IUPACmethyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cncc(N5CCOCC5)c4)c3)ncnc12
InChIInChI=1S/C27H26N6O4/c1-36-27(35)23-7-3-6-22-24(23)30-17-31-25(22)29-14-18-4-2-5-20(12-18)32-26(34)19-13-21(16-28-15-19)33-8-10-37-11-9-33/h2-7,12-13,15-17H,8-11,14H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyUDMOQWUNKPKWIP-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.51
Rot. Bonds7

About methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate

methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate (PubChem CID 66763860) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate
PubChem CID66763860
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Namemethyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cncc(N5CCOCC5)c4)c3)ncnc12
InChIInChI=1S/C27H26N6O4/c1-36-27(35)23-7-3-6-22-24(23)30-17-31-25(22)29-14-18-4-2-5-20(12-18)32-26(34)19-13-21(16-28-15-19)33-8-10-37-11-9-33/h2-7,12-13,15-17H,8-11,14H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyUDMOQWUNKPKWIP-UHFFFAOYSA-N
XLogP3.51
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate?
The IUPAC name of methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate (CID 66763860) is methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate?
The canonical SMILES for methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate is COC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cncc(N5CCOCC5)c4)c3)ncnc12.
What is the InChIKey of methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate?
The InChIKey is UDMOQWUNKPKWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-36-27(35)23-7-3-6-22-24(23)30-17-31-25(22)29-14-18-4-2-5-20(12-18)32-26(34)19-13-21(16-28-15-19)33-8-10-37-11-9-33/h2-7,12-13,15-17H,8-11,14H2,1H3,(H,32,34)(H,29,30,31).
What are the key properties of methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate?
methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylate is sourced from PubChem (CID 66763860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).