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

C24H23BrClN3O6 — CID 10053645

IUPACN-(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
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@@H]2C3OC(C)(C)O[C@H]3O[C@H]12
InChIInChI=1S/C24H23BrClN3O6/c1-24(2)34-21-20-19(33-23(21)35-24)18(9-31-20)32-17-8-15-12(7-16(17)30-3)22(28-10-27-15)29-11-4-5-13(25)14(26)6-11/h4-8,10,18-21,23H,9H2,1-3H3,(H,27,28,29)/t18-,19+,20-,21?,23+/m0/s1
InChIKeyVKRSAHZIVGFNMU-IEHHRWIQSA-N
MW564.82 g/mol
LogP4.82
Rot. Bonds5

About 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

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 (PubChem CID 10053645) has the molecular formula C24H23BrClN3O6 and a molecular weight of 564.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID10053645
Molecular FormulaC24H23BrClN3O6
Molecular Weight564.82 g/mol
Exact Mass563.05
IUPAC NameN-(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
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@@H]2C3OC(C)(C)O[C@H]3O[C@H]12
InChIInChI=1S/C24H23BrClN3O6/c1-24(2)34-21-20-19(33-23(21)35-24)18(9-31-20)32-17-8-15-12(7-16(17)30-3)22(28-10-27-15)29-11-4-5-13(25)14(26)6-11/h4-8,10,18-21,23H,9H2,1-3H3,(H,27,28,29)/t18-,19+,20-,21?,23+/m0/s1
InChIKeyVKRSAHZIVGFNMU-IEHHRWIQSA-N
XLogP4.82
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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
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-[[(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
(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-[[(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,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-[[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@@H]2C3OC(C)(C)O[C@H]3O[C@H]12.
What is the InChIKey of 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?
The InChIKey is VKRSAHZIVGFNMU-IEHHRWIQSA-N. The full InChI is InChI=1S/C24H23BrClN3O6/c1-24(2)34-21-20-19(33-23(21)35-24)18(9-31-20)32-17-8-15-12(7-16(17)30-3)22(28-10-27-15)29-11-4-5-13(25)14(26)6-11/h4-8,10,18-21,23H,9H2,1-3H3,(H,27,28,29)/t18-,19+,20-,21?,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 564.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10053645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).