(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

C22H22ClN3O6 — CID 126652403

IUPAC(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
SMILESCOc1cc2ncnc(Nc3ccc(OC4CO[C@H]5[C@@H]4OC[C@@H]5O)c(Cl)c3)c2cc1OC
InChIInChI=1S/C22H22ClN3O6/c1-28-17-6-12-14(7-18(17)29-2)24-10-25-22(12)26-11-3-4-16(13(23)5-11)32-19-9-31-20-15(27)8-30-21(19)20/h3-7,10,15,19-21,27H,8-9H2,1-2H3,(H,24,25,26)/t15-,19?,20+,21+/m0/s1
InChIKeyLMWDCCYLPLDXQG-UJOWDTLISA-N
MW459.89 g/mol
LogP2.95
Rot. Bonds6

About (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

(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 (PubChem CID 126652403) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126652403
Molecular FormulaC22H22ClN3O6
Molecular Weight459.89 g/mol
Exact Mass459.12
IUPAC Name(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
SMILESCOc1cc2ncnc(Nc3ccc(OC4CO[C@H]5[C@@H]4OC[C@@H]5O)c(Cl)c3)c2cc1OC
InChIInChI=1S/C22H22ClN3O6/c1-28-17-6-12-14(7-18(17)29-2)24-10-25-22(12)26-11-3-4-16(13(23)5-11)32-19-9-31-20-15(27)8-30-21(19)20/h3-7,10,15,19-21,27H,8-9H2,1-2H3,(H,24,25,26)/t15-,19?,20+,21+/m0/s1
InChIKeyLMWDCCYLPLDXQG-UJOWDTLISA-N
XLogP2.95
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
N-[4-[[(3S,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-chlorophenyl]-6,7-dimethoxyquinazolin-4-amine
CID 126646672
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-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 58617026
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine
CID 58617041
7-[[(3R,3aS,5R,6S,6aR)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838711
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617011
N-(4-bromo-3-chlorophenyl)-7-[[(1S,6R,8R,9S)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-6-methoxyquinazolin-4-amine
CID 10053645
7-[[(3aS,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-amine
CID 58013797
7-[[(3S,3aR,6S,6aS)-6-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838511
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 70946739

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2ncnc(Nc3ccc(OC4CO[C@H]5[C@@H]4OC[C@@H]5O)c(Cl)c3)c2cc1OC.
What is the InChIKey of (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?
The InChIKey is LMWDCCYLPLDXQG-UJOWDTLISA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-28-17-6-12-14(7-18(17)29-2)24-10-25-22(12)26-11-3-4-16(13(23)5-11)32-19-9-31-20-15(27)8-30-21(19)20/h3-7,10,15,19-21,27H,8-9H2,1-2H3,(H,24,25,26)/t15-,19?,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.89 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126652403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).