N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

C36H37F3N8OS2 — CID 91303516

IUPACN-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCC/S(=N\c1cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN5CCOCC5C4)nc3)n2)ccc1F)c1c(F)cccc1F
InChIInChI=1S/C36H37F3N8OS2/c1-4-50(34-27(38)6-5-7-28(34)39)45-30-18-23(8-10-26(30)37)32-33(49-35(44-32)22(2)3)29-12-13-40-36(43-29)42-24-9-11-31(41-19-24)47-15-14-46-16-17-48-21-25(46)20-47/h5-13,18-19,22,25H,4,14-17,20-21H2,1-3H3,(H,40,42,43)
InChIKeyYEUIBTVXBSNDFW-UHFFFAOYSA-N
MW718.88 g/mol
LogP7.98
Rot. Bonds9

About N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 91303516) has the molecular formula C36H37F3N8OS2 and a molecular weight of 718.88 g/mol. Its IUPAC name is N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID91303516
Molecular FormulaC36H37F3N8OS2
Molecular Weight718.88 g/mol
Exact Mass718.25
IUPAC NameN-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCC/S(=N\c1cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN5CCOCC5C4)nc3)n2)ccc1F)c1c(F)cccc1F
InChIInChI=1S/C36H37F3N8OS2/c1-4-50(34-27(38)6-5-7-28(34)39)45-30-18-23(8-10-26(30)37)32-33(49-35(44-32)22(2)3)29-12-13-40-36(43-29)42-24-9-11-31(41-19-24)47-15-14-46-16-17-48-21-25(46)20-47/h5-13,18-19,22,25H,4,14-17,20-21H2,1-3H3,(H,40,42,43)
InChIKeyYEUIBTVXBSNDFW-UHFFFAOYSA-N
XLogP7.98
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine with MolForge

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Related Compounds

2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-4-fluorobenzenesulfonamide
CID 46927521
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927597
N-[3-[5-(2-aminopyrimidin-4-yl)-2-morpholin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 156441596
2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide;hydrochloride
CID 56666591
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
CID 56670003
4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 155546028

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 91303516) is N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is CC/S(=N\c1cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN5CCOCC5C4)nc3)n2)ccc1F)c1c(F)cccc1F.
What is the InChIKey of N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is YEUIBTVXBSNDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8OS2/c1-4-50(34-27(38)6-5-7-28(34)39)45-30-18-23(8-10-26(30)37)32-33(49-35(44-32)22(2)3)29-12-13-40-36(43-29)42-24-9-11-31(41-19-24)47-15-14-46-16-17-48-21-25(46)20-47/h5-13,18-19,22,25H,4,14-17,20-21H2,1-3H3,(H,40,42,43).
What are the key properties of N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 718.88 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-pyridinyl]-4-[4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 91303516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).