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

C26H28ClFN4O6S — CID 139397217

IUPACN-[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
SMILESCOc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4C(OC)CO[C@H]34)c2c1Cl
InChIInChI=1S/C26H28ClFN4O6S/c1-34-19-11-36-25-20(12-37-24(19)25)38-18-9-14(28)5-6-15(18)31-26-21-16(29-13-30-26)10-17(23(35-2)22(21)27)32-39(33)7-3-4-8-39/h5-6,9-10,13,19-20,24-25H,3-4,7-8,11-12H2,1-2H3,(H,29,30,31)/t19?,20?,24-,25-/m1/s1
InChIKeyGZFDUIXPOANTDN-LTBUFCQKSA-N
MW579.05 g/mol
LogP4.63
Rot. Bonds7

About 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

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 (PubChem CID 139397217) has the molecular formula C26H28ClFN4O6S and a molecular weight of 579.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139397217
Molecular FormulaC26H28ClFN4O6S
Molecular Weight579.05 g/mol
Exact Mass578.14
IUPAC NameN-[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
SMILESCOc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4C(OC)CO[C@H]34)c2c1Cl
InChIInChI=1S/C26H28ClFN4O6S/c1-34-19-11-36-25-20(12-37-24(19)25)38-18-9-14(28)5-6-15(18)31-26-21-16(29-13-30-26)10-17(23(35-2)22(21)27)32-39(33)7-3-4-8-39/h5-6,9-10,13,19-20,24-25H,3-4,7-8,11-12H2,1-2H3,(H,29,30,31)/t19?,20?,24-,25-/m1/s1
InChIKeyGZFDUIXPOANTDN-LTBUFCQKSA-N
XLogP4.63
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.05
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4C(OC)CO[C@H]34)c2c1Cl.
What is the InChIKey of 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?
The InChIKey is GZFDUIXPOANTDN-LTBUFCQKSA-N. The full InChI is InChI=1S/C26H28ClFN4O6S/c1-34-19-11-36-25-20(12-37-24(19)25)38-18-9-14(28)5-6-15(18)31-26-21-16(29-13-30-26)10-17(23(35-2)22(21)27)32-39(33)7-3-4-8-39/h5-6,9-10,13,19-20,24-25H,3-4,7-8,11-12H2,1-2H3,(H,29,30,31)/t19?,20?,24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 579.05 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139397217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).