(3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol

C24H29FN4O5S — CID 129256792

IUPAC(3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol
SMILESCOc1cc(N=S(C)(=O)C(C)(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@H]3O)c12
InChIInChI=1S/C24H29FN4O5S/c1-24(2,3)35(5,31)29-15-9-17-22(20(10-15)32-4)23(27-13-26-17)28-16-7-6-14(25)8-19(16)34-21-12-33-11-18(21)30/h6-10,13,18,21,30H,11-12H2,1-5H3,(H,26,27,28)/t18-,21+,35?/m1/s1
InChIKeyFRWDDDSGEGTXIY-KSJUYSEISA-N
MW504.58 g/mol
LogP4.19
Rot. Bonds6

About (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol

(3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol (PubChem CID 129256792) has the molecular formula C24H29FN4O5S and a molecular weight of 504.58 g/mol. Its IUPAC name is (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol
PubChem CID129256792
Molecular FormulaC24H29FN4O5S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name(3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol
SMILESCOc1cc(N=S(C)(=O)C(C)(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@H]3O)c12
InChIInChI=1S/C24H29FN4O5S/c1-24(2,3)35(5,31)29-15-9-17-22(20(10-15)32-4)23(27-13-26-17)28-16-7-6-14(25)8-19(16)34-21-12-33-11-18(21)30/h6-10,13,18,21,30H,11-12H2,1-5H3,(H,26,27,28)/t18-,21+,35?/m1/s1
InChIKeyFRWDDDSGEGTXIY-KSJUYSEISA-N
XLogP4.19
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol (CID 129256792) is (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol is COc1cc(N=S(C)(=O)C(C)(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@H]3O)c12.
What is the InChIKey of (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol?
The InChIKey is FRWDDDSGEGTXIY-KSJUYSEISA-N. The full InChI is InChI=1S/C24H29FN4O5S/c1-24(2,3)35(5,31)29-15-9-17-22(20(10-15)32-4)23(27-13-26-17)28-16-7-6-14(25)8-19(16)34-21-12-33-11-18(21)30/h6-10,13,18,21,30H,11-12H2,1-5H3,(H,26,27,28)/t18-,21+,35?/m1/s1.
What are the key properties of (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol?
(3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol has a molecular weight of 504.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-[[7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol is sourced from PubChem (CID 129256792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).