N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C22H24ClFN4O3 — CID 46243782

IUPACN-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILES[2H]c1nc(Nc2ccc(F)c(Cl)c2)c2c([2H])c(OCCCN3CCOCC3)c(OC)c([2H])c2n1
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)/i12D,13D,14D
InChIKeyXGALLCVXEZPNRQ-ZXLRRJFOSA-N
MW449.93 g/mol
LogP4.28
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 46243782) has the molecular formula C22H24ClFN4O3 and a molecular weight of 449.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID46243782
Molecular FormulaC22H24ClFN4O3
Molecular Weight449.93 g/mol
Exact Mass449.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILES[2H]c1nc(Nc2ccc(F)c(Cl)c2)c2c([2H])c(OCCCN3CCOCC3)c(OC)c([2H])c2n1
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)/i12D,13D,14D
InChIKeyXGALLCVXEZPNRQ-ZXLRRJFOSA-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 ≤ 500449.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;quinazoline
CID 159535802
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
N-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127049195
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
CID 67301088

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 46243782) is N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is [2H]c1nc(Nc2ccc(F)c(Cl)c2)c2c([2H])c(OCCCN3CCOCC3)c(OC)c([2H])c2n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is XGALLCVXEZPNRQ-ZXLRRJFOSA-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)/i12D,13D,14D.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 449.93 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)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 46243782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).