7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine

C26H28Cl2FN5O4 — CID 67161450

IUPAC7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3N3CCN(C)CC3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2F
InChIInChI=1S/C26H28Cl2FN5O4/c1-33-5-7-34(8-6-33)23-17(4-3-15(27)22(23)28)32-26-14-9-19(35-2)20(10-18(14)30-13-31-26)38-21-12-37-24-16(29)11-36-25(21)24/h3-4,9-10,13,16,21,24-25H,5-8,11-12H2,1-2H3,(H,30,31,32)/t16-,21-,24+,25+/m0/s1
InChIKeyUIBFVYOIDXCKPI-YPWPWMHZSA-N
MW564.45 g/mol
LogP4.32
Rot. Bonds6

About 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine

7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine (PubChem CID 67161450) has the molecular formula C26H28Cl2FN5O4 and a molecular weight of 564.45 g/mol. Its IUPAC name is 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine
PubChem CID67161450
Molecular FormulaC26H28Cl2FN5O4
Molecular Weight564.45 g/mol
Exact Mass563.15
IUPAC Name7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3N3CCN(C)CC3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2F
InChIInChI=1S/C26H28Cl2FN5O4/c1-33-5-7-34(8-6-33)23-17(4-3-15(27)22(23)28)32-26-14-9-19(35-2)20(10-18(14)30-13-31-26)38-21-12-37-24-16(29)11-36-25(21)24/h3-4,9-10,13,16,21,24-25H,5-8,11-12H2,1-2H3,(H,30,31,32)/t16-,21-,24+,25+/m0/s1
InChIKeyUIBFVYOIDXCKPI-YPWPWMHZSA-N
XLogP4.32
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine with MolForge

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Related Compounds

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-[[(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
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-(2,4-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 66838602
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-(2,3-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617000
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-[[(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
(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-bromo-5-(trifluoromethyl)phenyl]-7-[[(3R,6R)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-methoxyquinazolin-4-amine
CID 162557854
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

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine (CID 67161450) is 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)c(Cl)c3N3CCN(C)CC3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2F.
What is the InChIKey of 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine?
The InChIKey is UIBFVYOIDXCKPI-YPWPWMHZSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O4/c1-33-5-7-34(8-6-33)23-17(4-3-15(27)22(23)28)32-26-14-9-19(35-2)20(10-18(14)30-13-31-26)38-21-12-37-24-16(29)11-36-25(21)24/h3-4,9-10,13,16,21,24-25H,5-8,11-12H2,1-2H3,(H,30,31,32)/t16-,21-,24+,25+/m0/s1.
What are the key properties of 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine?
7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine has a molecular weight of 564.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 67161450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).