N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine

C22H24ClFN4O3 — CID 46244016

IUPACN-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine
SMILES[2H]c1c([2H])c(Nc2ncnc3cc(OC)c(OCCCN4C([2H])([2H])COCC4([2H])[2H])cc23)c([2H])c(Cl)c1F
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)/i3D,4D,6D2,7D2,11D
InChIKeyXGALLCVXEZPNRQ-CRGNZCLTSA-N
MW453.95 g/mol
LogP4.28
Rot. Bonds8

About N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine

N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine (PubChem CID 46244016) has the molecular formula C22H24ClFN4O3 and a molecular weight of 453.95 g/mol. Its IUPAC name is N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine
PubChem CID46244016
Molecular FormulaC22H24ClFN4O3
Molecular Weight453.95 g/mol
Exact Mass453.20
IUPAC NameN-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine
SMILES[2H]c1c([2H])c(Nc2ncnc3cc(OC)c(OCCCN4C([2H])([2H])COCC4([2H])[2H])cc23)c([2H])c(Cl)c1F
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)/i3D,4D,6D2,7D2,11D
InChIKeyXGALLCVXEZPNRQ-CRGNZCLTSA-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 ≤ 500453.95
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-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-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(4-chloro-3-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 169437574
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-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
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)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
3-chloro-4-fluoro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 23646074
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 21260290
N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616847

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine?
The IUPAC name of 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) is N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine is [2H]c1c([2H])c(Nc2ncnc3cc(OC)c(OCCCN4C([2H])([2H])COCC4([2H])[2H])cc23)c([2H])c(Cl)c1F.
What is the InChIKey of N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine?
The InChIKey is XGALLCVXEZPNRQ-CRGNZCLTSA-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)/i3D,4D,6D2,7D2,11D.
What are the key properties of N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine?
N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine has a molecular weight of 453.95 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-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46244016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).