(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

C22H24ClN3O5 — CID 145270386

IUPAC(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
SMILESC1C[C@H]2OCC[C@H]2O1.COc1cc2ncnc(Nc3ccc(O)c(Cl)c3)c2cc1OC
InChIInChI=1S/C16H14ClN3O3.C6H10O2/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9;1-3-7-6-2-4-8-5(1)6/h3-8,21H,1-2H3,(H,18,19,20);5-6H,1-4H2/t;5-,6-/m.1/s1
InChIKeyJQTBDJHADWGOEL-PZMDUNNRSA-N
MW445.90 g/mol
LogP4.31
Rot. Bonds4

About (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol (PubChem CID 145270386) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol.

Molecular Properties

Compound Name(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
PubChem CID145270386
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
SMILESC1C[C@H]2OCC[C@H]2O1.COc1cc2ncnc(Nc3ccc(O)c(Cl)c3)c2cc1OC
InChIInChI=1S/C16H14ClN3O3.C6H10O2/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9;1-3-7-6-2-4-8-5(1)6/h3-8,21H,1-2H3,(H,18,19,20);5-6H,1-4H2/t;5-,6-/m.1/s1
InChIKeyJQTBDJHADWGOEL-PZMDUNNRSA-N
XLogP4.31
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol with MolForge

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Related Compounds

1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(4-bromo-3-chloroanilino)quinazolin-6-ol
CID 70795175
N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
CID 53354143
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
(3S,3aR,6aR)-6-[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 126652403
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 18770778
N-(3,4-dichlorophenyl)-6-methoxy-7-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]quinazolin-4-amine;hydrochloride
CID 66838541
7-[[(3S,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838506
7-[[(3R,6R)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 71085597
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(2,4-dichloroanilino)quinazolin-6-ol
CID 70795228

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol?
The IUPAC name of (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol (CID 145270386) is (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol.
What is the SMILES notation for (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol?
The canonical SMILES for (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol is C1C[C@H]2OCC[C@H]2O1.COc1cc2ncnc(Nc3ccc(O)c(Cl)c3)c2cc1OC.
What is the InChIKey of (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol?
The InChIKey is JQTBDJHADWGOEL-PZMDUNNRSA-N. The full InChI is InChI=1S/C16H14ClN3O3.C6H10O2/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9;1-3-7-6-2-4-8-5(1)6/h3-8,21H,1-2H3,(H,18,19,20);5-6H,1-4H2/t;5-,6-/m.1/s1.
What are the key properties of (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol?
(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol has a molecular weight of 445.90 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol is sourced from PubChem (CID 145270386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).