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

C22H24ClFN4O3 — CID 46244806

IUPACN-(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
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1([2H])[2H]
InChIInChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/i2D2,5D2,6D2,7D2,8D2,9D2,10D2
InChIKeyXGALLCVXEZPNRQ-INIZMOQKSA-N
MW461.00 g/mol
LogP4.28
Rot. Bonds8

About 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

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 (PubChem CID 46244806) has the molecular formula C22H24ClFN4O3 and a molecular weight of 461.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID46244806
Molecular FormulaC22H24ClFN4O3
Molecular Weight461.00 g/mol
Exact Mass460.24
IUPAC NameN-(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
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1([2H])[2H]
InChIInChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/i2D2,5D2,6D2,7D2,8D2,9D2,10D2
InChIKeyXGALLCVXEZPNRQ-INIZMOQKSA-N
XLogP4.28
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
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-(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-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-6-[1,1,2,2,3,3-hexadeuterio-3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 46244270
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is XGALLCVXEZPNRQ-INIZMOQKSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/i2D2,5D2,6D2,7D2,8D2,9D2,10D2.
What are the key properties of 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?
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 has a molecular weight of 461.00 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46244806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).