(3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol

C25H24FN5O5S — CID 129256788

IUPAC(3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
SMILESCOc1cc(N=S(C)(=O)c2cccnc2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@@H]3O)c12
InChIInChI=1S/C25H24FN5O5S/c1-34-22-10-16(31-37(2,33)17-4-3-7-27-11-17)9-19-24(22)25(29-14-28-19)30-18-6-5-15(26)8-21(18)36-23-13-35-12-20(23)32/h3-11,14,20,23,32H,12-13H2,1-2H3,(H,28,29,30)/t20-,23-,37?/m0/s1
InChIKeyQLUVFJWMLUCONM-PDCVGOPCSA-N
MW525.56 g/mol
LogP3.84
Rot. Bonds7

About (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol

(3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol (PubChem CID 129256788) has the molecular formula C25H24FN5O5S and a molecular weight of 525.56 g/mol. Its IUPAC name is (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
PubChem CID129256788
Molecular FormulaC25H24FN5O5S
Molecular Weight525.56 g/mol
Exact Mass525.15
IUPAC Name(3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
SMILESCOc1cc(N=S(C)(=O)c2cccnc2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@@H]3O)c12
InChIInChI=1S/C25H24FN5O5S/c1-34-22-10-16(31-37(2,33)17-4-3-7-27-11-17)9-19-24(22)25(29-14-28-19)30-18-6-5-15(26)8-21(18)36-23-13-35-12-20(23)32/h3-11,14,20,23,32H,12-13H2,1-2H3,(H,28,29,30)/t20-,23-,37?/m0/s1
InChIKeyQLUVFJWMLUCONM-PDCVGOPCSA-N
XLogP3.84
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?
The IUPAC name of (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol (CID 129256788) is (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol is COc1cc(N=S(C)(=O)c2cccnc2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@@H]3O)c12.
What is the InChIKey of (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?
The InChIKey is QLUVFJWMLUCONM-PDCVGOPCSA-N. The full InChI is InChI=1S/C25H24FN5O5S/c1-34-22-10-16(31-37(2,33)17-4-3-7-27-11-17)9-19-24(22)25(29-14-28-19)30-18-6-5-15(26)8-21(18)36-23-13-35-12-20(23)32/h3-11,14,20,23,32H,12-13H2,1-2H3,(H,28,29,30)/t20-,23-,37?/m0/s1.
What are the key properties of (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?
(3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol has a molecular weight of 525.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[5-fluoro-2-[[5-methoxy-7-[(methyl-oxo-pyridin-3-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol is sourced from PubChem (CID 129256788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).