7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine

C36H44N6O6 — CID 90896752

IUPAC7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine
SMILESCCCC1OC1Nc1cccc(C2N=C(Nc3ccc4c(cnn4C4OC4OC(C)(C)C)c3)c3cc(OCCOC)c(OC)cc3N2)c1
InChIInChI=1S/C36H44N6O6/c1-7-9-28-33(46-28)39-23-11-8-10-21(16-23)31-40-26-19-29(44-6)30(45-15-14-43-5)18-25(26)32(41-31)38-24-12-13-27-22(17-24)20-37-42(27)34-35(47-34)48-36(2,3)4/h8,10-13,16-20,28,31,33-35,39-40H,7,9,14-15H2,1-6H3,(H,38,41)
InChIKeyIEYCAGRIYIWFRS-UHFFFAOYSA-N
MW656.78 g/mol
LogP6.66
Rot. Bonds13

About 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine

7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine (PubChem CID 90896752) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound Name7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine
PubChem CID90896752
Molecular FormulaC36H44N6O6
Molecular Weight656.78 g/mol
Exact Mass656.33
IUPAC Name7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine
SMILESCCCC1OC1Nc1cccc(C2N=C(Nc3ccc4c(cnn4C4OC4OC(C)(C)C)c3)c3cc(OCCOC)c(OC)cc3N2)c1
InChIInChI=1S/C36H44N6O6/c1-7-9-28-33(46-28)39-23-11-8-10-21(16-23)31-40-26-19-29(44-6)30(45-15-14-43-5)18-25(26)32(41-31)38-24-12-13-27-22(17-24)20-37-42(27)34-35(47-34)48-36(2,3)4/h8,10-13,16-20,28,31,33-35,39-40H,7,9,14-15H2,1-6H3,(H,38,41)
InChIKeyIEYCAGRIYIWFRS-UHFFFAOYSA-N
XLogP6.66
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine?
The IUPAC name of 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine (CID 90896752) is 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine is CCCC1OC1Nc1cccc(C2N=C(Nc3ccc4c(cnn4C4OC4OC(C)(C)C)c3)c3cc(OCCOC)c(OC)cc3N2)c1.
What is the InChIKey of 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine?
The InChIKey is IEYCAGRIYIWFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-7-9-28-33(46-28)39-23-11-8-10-21(16-23)31-40-26-19-29(44-6)30(45-15-14-43-5)18-25(26)32(41-31)38-24-12-13-27-22(17-24)20-37-42(27)34-35(47-34)48-36(2,3)4/h8,10-13,16-20,28,31,33-35,39-40H,7,9,14-15H2,1-6H3,(H,38,41).
What are the key properties of 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine?
7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine has a molecular weight of 656.78 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 90896752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).