N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine

C23H24ClN3O5 — CID 86594820

IUPACN-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OC[C@H]4CO4)cc(OC4CCOCC4)c23)c1
InChIInChI=1S/C23H24ClN3O5/c1-28-15-2-3-18(24)19(8-15)27-23-22-20(25-13-26-23)9-16(30-11-17-12-31-17)10-21(22)32-14-4-6-29-7-5-14/h2-3,8-10,13-14,17H,4-7,11-12H2,1H3,(H,25,26,27)/t17-/m0/s1
InChIKeyJXDAIWSXEHPETI-KRWDZBQOSA-N
MW457.91 g/mol
LogP4.37
Rot. Bonds8

About N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine

N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine (PubChem CID 86594820) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine
PubChem CID86594820
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC NameN-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OC[C@H]4CO4)cc(OC4CCOCC4)c23)c1
InChIInChI=1S/C23H24ClN3O5/c1-28-15-2-3-18(24)19(8-15)27-23-22-20(25-13-26-23)9-16(30-11-17-12-31-17)10-21(22)32-14-4-6-29-7-5-14/h2-3,8-10,13-14,17H,4-7,11-12H2,1H3,(H,25,26,27)/t17-/m0/s1
InChIKeyJXDAIWSXEHPETI-KRWDZBQOSA-N
XLogP4.37
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine (CID 86594820) is N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine is COc1ccc(Cl)c(Nc2ncnc3cc(OC[C@H]4CO4)cc(OC4CCOCC4)c23)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine?
The InChIKey is JXDAIWSXEHPETI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-28-15-2-3-18(24)19(8-15)27-23-22-20(25-13-26-23)9-16(30-11-17-12-31-17)10-21(22)32-14-4-6-29-7-5-14/h2-3,8-10,13-14,17H,4-7,11-12H2,1H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine?
N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine has a molecular weight of 457.91 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 86594820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).