N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine

C25H26F2N4O4S — CID 90140570

IUPACN-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4F)c12
InChIInChI=1S/C25H26F2N4O4S/c1-14-8-16(31-36(32)6-2-3-7-36)10-19-22(14)25(29-13-28-19)30-18-5-4-15(26)9-20(18)35-21-12-34-23-17(27)11-33-24(21)23/h4-5,8-10,13,17,21,23-24H,2-3,6-7,11-12H2,1H3,(H,28,29,30)/t17-,21+,23+,24+/m0/s1
InChIKeyIQSTYCCDLAVASB-ULOHNXOTSA-N
MW516.57 g/mol
LogP4.60
Rot. Bonds5

About N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine

N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (PubChem CID 90140570) has the molecular formula C25H26F2N4O4S and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
PubChem CID90140570
Molecular FormulaC25H26F2N4O4S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC NameN-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4F)c12
InChIInChI=1S/C25H26F2N4O4S/c1-14-8-16(31-36(32)6-2-3-7-36)10-19-22(14)25(29-13-28-19)30-18-5-4-15(26)9-20(18)35-21-12-34-23-17(27)11-33-24(21)23/h4-5,8-10,13,17,21,23-24H,2-3,6-7,11-12H2,1H3,(H,28,29,30)/t17-,21+,23+,24+/m0/s1
InChIKeyIQSTYCCDLAVASB-ULOHNXOTSA-N
XLogP4.60
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140538
N-[2-[[(3R,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 129117125
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
CID 129262452
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol
CID 118146183
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 75201808
N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 139397217
5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane
CID 158832079
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 118508850
tert-butyl (3R)-3-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 90140686

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The IUPAC name of N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (CID 90140570) is N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.
What is the SMILES notation for N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The canonical SMILES for N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4F)c12.
What is the InChIKey of N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is IQSTYCCDLAVASB-ULOHNXOTSA-N. The full InChI is InChI=1S/C25H26F2N4O4S/c1-14-8-16(31-36(32)6-2-3-7-36)10-19-22(14)25(29-13-28-19)30-18-5-4-15(26)9-20(18)35-21-12-34-23-17(27)11-33-24(21)23/h4-5,8-10,13,17,21,23-24H,2-3,6-7,11-12H2,1H3,(H,28,29,30)/t17-,21+,23+,24+/m0/s1.
What are the key properties of N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 516.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 90140570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).