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

C26H30FN5O4 — CID 58013797

IUPAC7-[[(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
SMILESCOc1cc2c(Nc3ccc(N4CCN(C)CC4)cc3)ncnc2cc1OC1CO[C@H]2[C@H](F)CO[C@@H]12
InChIInChI=1S/C26H30FN5O4/c1-31-7-9-32(10-8-31)17-5-3-16(4-6-17)30-26-18-11-21(33-2)22(12-20(18)28-15-29-26)36-23-14-35-24-19(27)13-34-25(23)24/h3-6,11-12,15,19,23-25H,7-10,13-14H2,1-2H3,(H,28,29,30)/t19-,23?,24+,25+/m1/s1
InChIKeyURCDTLIXDIHXQP-BKHNRWHUSA-N
MW495.56 g/mol
LogP3.02
Rot. Bonds6

About 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

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 (PubChem CID 58013797) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID58013797
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name7-[[(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
SMILESCOc1cc2c(Nc3ccc(N4CCN(C)CC4)cc3)ncnc2cc1OC1CO[C@H]2[C@H](F)CO[C@@H]12
InChIInChI=1S/C26H30FN5O4/c1-31-7-9-32(10-8-31)17-5-3-16(4-6-17)30-26-18-11-21(33-2)22(12-20(18)28-15-29-26)36-23-14-35-24-19(27)13-34-25(23)24/h3-6,11-12,15,19,23-25H,7-10,13-14H2,1-2H3,(H,28,29,30)/t19-,23?,24+,25+/m1/s1
InChIKeyURCDTLIXDIHXQP-BKHNRWHUSA-N
XLogP3.02
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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,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
(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-[[(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-[[(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
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-[[(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-[[(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-[[(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-[[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(Nc3ccc(N4CCN(C)CC4)cc3)ncnc2cc1OC1CO[C@H]2[C@H](F)CO[C@@H]12.
What is the InChIKey of 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?
The InChIKey is URCDTLIXDIHXQP-BKHNRWHUSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-31-7-9-32(10-8-31)17-5-3-16(4-6-17)30-26-18-11-21(33-2)22(12-20(18)28-15-29-26)36-23-14-35-24-19(27)13-34-25(23)24/h3-6,11-12,15,19,23-25H,7-10,13-14H2,1-2H3,(H,28,29,30)/t19-,23?,24+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.56 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58013797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).