(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile

C24H24FN5O4S — CID 90140568

IUPAC(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4C#N)c12
InChIInChI=1S/C24H24FN5O4S/c1-13-6-16(30-35(2,3)31)8-18-21(13)24(28-12-27-18)29-17-5-4-15(25)7-19(17)34-20-11-33-22-14(9-26)10-32-23(20)22/h4-8,12,14,20,22-23H,10-11H2,1-3H3,(H,27,28,29)/t14-,20+,22+,23+/m0/s1
InChIKeyPKAIWHYEXMULHD-QUFNARAZSA-N
MW497.55 g/mol
LogP3.86
Rot. Bonds5

About (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile

(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile (PubChem CID 90140568) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile
PubChem CID90140568
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4C#N)c12
InChIInChI=1S/C24H24FN5O4S/c1-13-6-16(30-35(2,3)31)8-18-21(13)24(28-12-27-18)29-17-5-4-15(25)7-19(17)34-20-11-33-22-14(9-26)10-32-23(20)22/h4-8,12,14,20,22-23H,10-11H2,1-3H3,(H,27,28,29)/t14-,20+,22+,23+/m0/s1
InChIKeyPKAIWHYEXMULHD-QUFNARAZSA-N
XLogP3.86
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile?
The IUPAC name of (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile (CID 90140568) is (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile.
What is the SMILES notation for (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile?
The canonical SMILES for (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile is Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4C#N)c12.
What is the InChIKey of (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile?
The InChIKey is PKAIWHYEXMULHD-QUFNARAZSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-13-6-16(30-35(2,3)31)8-18-21(13)24(28-12-27-18)29-17-5-4-15(25)7-19(17)34-20-11-33-22-14(9-26)10-32-23(20)22/h4-8,12,14,20,22-23H,10-11H2,1-3H3,(H,27,28,29)/t14-,20+,22+,23+/m0/s1.
What are the key properties of (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile?
(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile has a molecular weight of 497.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile is sourced from PubChem (CID 90140568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).