2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane

C26H28F2N4O6S2 — CID 162107463

IUPAC2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane
SMILESCOc1cc(OC)c(F)c(COc2cnc(N[C@@H]3COCC[C@@H]3N3C(=O)c4ccccc4C3=O)nc2)c1F.S.S
InChIInChI=1S/C26H24F2N4O6.2H2S/c1-35-20-9-21(36-2)23(28)17(22(20)27)12-38-14-10-29-26(30-11-14)31-18-13-37-8-7-19(18)32-24(33)15-5-3-4-6-16(15)25(32)34;;/h3-6,9-11,18-19H,7-8,12-13H2,1-2H3,(H,29,30,31);2*1H2/t18-,19+;;/m1../s1
InChIKeyZFRRYJKWKQDCDY-QNCHGCKQSA-N
MW594.66 g/mol
LogP3.44
Rot. Bonds8

About 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane

2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane (PubChem CID 162107463) has the molecular formula C26H28F2N4O6S2 and a molecular weight of 594.66 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane
PubChem CID162107463
Molecular FormulaC26H28F2N4O6S2
Molecular Weight594.66 g/mol
Exact Mass594.14
IUPAC Name2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane
SMILESCOc1cc(OC)c(F)c(COc2cnc(N[C@@H]3COCC[C@@H]3N3C(=O)c4ccccc4C3=O)nc2)c1F.S.S
InChIInChI=1S/C26H24F2N4O6.2H2S/c1-35-20-9-21(36-2)23(28)17(22(20)27)12-38-14-10-29-26(30-11-14)31-18-13-37-8-7-19(18)32-24(33)15-5-3-4-6-16(15)25(32)34;;/h3-6,9-11,18-19H,7-8,12-13H2,1-2H3,(H,29,30,31);2*1H2/t18-,19+;;/m1../s1
InChIKeyZFRRYJKWKQDCDY-QNCHGCKQSA-N
XLogP3.44
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane?
The IUPAC name of 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane (CID 162107463) is 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane.
What is the SMILES notation for 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane?
The canonical SMILES for 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane is COc1cc(OC)c(F)c(COc2cnc(N[C@@H]3COCC[C@@H]3N3C(=O)c4ccccc4C3=O)nc2)c1F.S.S.
What is the InChIKey of 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane?
The InChIKey is ZFRRYJKWKQDCDY-QNCHGCKQSA-N. The full InChI is InChI=1S/C26H24F2N4O6.2H2S/c1-35-20-9-21(36-2)23(28)17(22(20)27)12-38-14-10-29-26(30-11-14)31-18-13-37-8-7-19(18)32-24(33)15-5-3-4-6-16(15)25(32)34;;/h3-6,9-11,18-19H,7-8,12-13H2,1-2H3,(H,29,30,31);2*1H2/t18-,19+;;/m1../s1.
What are the key properties of 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane?
2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane has a molecular weight of 594.66 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]isoindole-1,3-dione;sulfane is sourced from PubChem (CID 162107463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).