N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine

C23H27ClN4O4 — CID 51352659

IUPACN-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine
SMILES[2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(OC)c(Cl)c3)c2cc1OCCCN1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C23H27ClN4O4/c1-29-20-5-4-16(12-18(20)24)27-23-17-13-22(21(30-2)14-19(17)25-15-26-23)32-9-3-6-28-7-10-31-11-8-28/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,26,27)/i2D3,7D2,8D2,10D2,11D2
InChIKeyJUBCDKGMGZYLGX-GWZQXRNESA-N
MW470.01 g/mol
LogP4.15
Rot. Bonds10

About N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine

N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine (PubChem CID 51352659) has the molecular formula C23H27ClN4O4 and a molecular weight of 470.01 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine
PubChem CID51352659
Molecular FormulaC23H27ClN4O4
Molecular Weight470.01 g/mol
Exact Mass469.24
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine
SMILES[2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(OC)c(Cl)c3)c2cc1OCCCN1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C23H27ClN4O4/c1-29-20-5-4-16(12-18(20)24)27-23-17-13-22(21(30-2)14-19(17)25-15-26-23)32-9-3-6-28-7-10-31-11-8-28/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,26,27)/i2D3,7D2,8D2,10D2,11D2
InChIKeyJUBCDKGMGZYLGX-GWZQXRNESA-N
XLogP4.15
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine with MolForge

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Related Compounds

N-[3-chloro-4-(trideuteriomethoxy)phenyl]-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine
CID 51352657
N-(4-chloro-3-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 169437574
N-(3-chloro-4-fluorophenyl)-6-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 46244806
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine
CID 46244016
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine (CID 51352659) is N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine is [2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(OC)c(Cl)c3)c2cc1OCCCN1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H].
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine?
The InChIKey is JUBCDKGMGZYLGX-GWZQXRNESA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-29-20-5-4-16(12-18(20)24)27-23-17-13-22(21(30-2)14-19(17)25-15-26-23)32-9-3-6-28-7-10-31-11-8-28/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,26,27)/i2D3,7D2,8D2,10D2,11D2.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine?
N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine has a molecular weight of 470.01 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-6-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-(trideuteriomethoxy)quinazolin-4-amine is sourced from PubChem (CID 51352659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).