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

C21H20BrClN4O4 — CID 71085597

IUPAC7-[[(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
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1COC2C1OC[C@H]2N
InChIInChI=1S/C21H20BrClN4O4/c1-28-16-5-11-15(6-17(16)31-18-8-30-19-14(24)7-29-20(18)19)25-9-26-21(11)27-10-2-3-12(22)13(23)4-10/h2-6,9,14,18-20H,7-8,24H2,1H3,(H,25,26,27)/t14-,18-,19?,20?/m1/s1
InChIKeyKTJGGFYHAOWIMA-HPJZBDCMSA-N
MW507.77 g/mol
LogP3.67
Rot. Bonds5

About 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

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 (PubChem CID 71085597) has the molecular formula C21H20BrClN4O4 and a molecular weight of 507.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID71085597
Molecular FormulaC21H20BrClN4O4
Molecular Weight507.77 g/mol
Exact Mass506.04
IUPAC Name7-[[(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
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1COC2C1OC[C@H]2N
InChIInChI=1S/C21H20BrClN4O4/c1-28-16-5-11-15(6-17(16)31-18-8-30-19-14(24)7-29-20(18)19)25-9-26-21(11)27-10-2-3-12(22)13(23)4-10/h2-6,9,14,18-20H,7-8,24H2,1H3,(H,25,26,27)/t14-,18-,19?,20?/m1/s1
InChIKeyKTJGGFYHAOWIMA-HPJZBDCMSA-N
XLogP3.67
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.77
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

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
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
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
(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
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
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
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,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
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-[[(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
7-[[(3R,3aS,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2-bromo-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 66838574
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine
CID 58616995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1COC2C1OC[C@H]2N.
What is the InChIKey of 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?
The InChIKey is KTJGGFYHAOWIMA-HPJZBDCMSA-N. The full InChI is InChI=1S/C21H20BrClN4O4/c1-28-16-5-11-15(6-17(16)31-18-8-30-19-14(24)7-29-20(18)19)25-9-26-21(11)27-10-2-3-12(22)13(23)4-10/h2-6,9,14,18-20H,7-8,24H2,1H3,(H,25,26,27)/t14-,18-,19?,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 507.77 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71085597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).