N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid

C22H30ClFN4O11S2 — CID 23218361

IUPACN-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid
SMILESCOC1(Nc2ccc(F)c(Cl)c2)N=CNc2ccc(OCCCN3CCOCC3)cc21.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C22H26ClFN4O3.2H2O4S/c1-29-22(27-16-3-5-20(24)19(23)13-16)18-14-17(4-6-21(18)25-15-26-22)31-10-2-7-28-8-11-30-12-9-28;2*1-5(2,3)4/h3-6,13-15,27H,2,7-12H2,1H3,(H,25,26);2*(H2,1,2,3,4)
InChIKeyGUKQWEYXHBXDGS-UHFFFAOYSA-N
MW645.08 g/mol
LogP2.60
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid

N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid (PubChem CID 23218361) has the molecular formula C22H30ClFN4O11S2 and a molecular weight of 645.08 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid
PubChem CID23218361
Molecular FormulaC22H30ClFN4O11S2
Molecular Weight645.08 g/mol
Exact Mass644.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid
SMILESCOC1(Nc2ccc(F)c(Cl)c2)N=CNc2ccc(OCCCN3CCOCC3)cc21.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C22H26ClFN4O3.2H2O4S/c1-29-22(27-16-3-5-20(24)19(23)13-16)18-14-17(4-6-21(18)25-15-26-22)31-10-2-7-28-8-11-30-12-9-28;2*1-5(2,3)4/h3-6,13-15,27H,2,7-12H2,1H3,(H,25,26);2*(H2,1,2,3,4)
InChIKeyGUKQWEYXHBXDGS-UHFFFAOYSA-N
XLogP2.60
TPSA216.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.08
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride
CID 22478275
2-(3-chloro-4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 134002654
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666375
4-(3-chloro-4-fluorophenyl)imino-3-methyl-6-(3-morpholin-4-ylpropoxy)-1,3-benzoxazin-2-one
CID 59051767
4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100686497
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-2,5,8-trideuterio-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 46243782
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127049195
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid (CID 23218361) is N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid is COC1(Nc2ccc(F)c(Cl)c2)N=CNc2ccc(OCCCN3CCOCC3)cc21.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid?
The InChIKey is GUKQWEYXHBXDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3.2H2O4S/c1-29-22(27-16-3-5-20(24)19(23)13-16)18-14-17(4-6-21(18)25-15-26-22)31-10-2-7-28-8-11-30-12-9-28;2*1-5(2,3)4/h3-6,13-15,27H,2,7-12H2,1H3,(H,25,26);2*(H2,1,2,3,4).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid?
N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid has a molecular weight of 645.08 g/mol, XLogP of 2.60, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-amine;sulfuric acid is sourced from PubChem (CID 23218361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).