(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine

C25H25F6N5O2S — CID 130435330

IUPAC(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
SMILESCOC[C@@]1(C)C[C@@](C)(c2cc(Nc3nccc4cc(OCC(F)(F)C(F)F)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C25H25F6N5O2S/c1-23(11-37-3)10-24(2,36-22(32)39-23)16-7-14(8-17(26)18(16)27)35-20-19-13(4-5-33-20)6-15(9-34-19)38-12-25(30,31)21(28)29/h4-9,21H,10-12H2,1-3H3,(H2,32,36)(H,33,35)/t23-,24+/m1/s1
InChIKeyMORFVQSCTOCEAS-RPWUZVMVSA-N
MW573.56 g/mol
LogP6.00
Rot. Bonds9

About (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine

(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine (PubChem CID 130435330) has the molecular formula C25H25F6N5O2S and a molecular weight of 573.56 g/mol. Its IUPAC name is (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
PubChem CID130435330
Molecular FormulaC25H25F6N5O2S
Molecular Weight573.56 g/mol
Exact Mass573.16
IUPAC Name(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
SMILESCOC[C@@]1(C)C[C@@](C)(c2cc(Nc3nccc4cc(OCC(F)(F)C(F)F)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C25H25F6N5O2S/c1-23(11-37-3)10-24(2,36-22(32)39-23)16-7-14(8-17(26)18(16)27)35-20-19-13(4-5-33-20)6-15(9-34-19)38-12-25(30,31)21(28)29/h4-9,21H,10-12H2,1-3H3,(H2,32,36)(H,33,35)/t23-,24+/m1/s1
InChIKeyMORFVQSCTOCEAS-RPWUZVMVSA-N
XLogP6.00
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The IUPAC name of (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine (CID 130435330) is (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The canonical SMILES for (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine is COC[C@@]1(C)C[C@@](C)(c2cc(Nc3nccc4cc(OCC(F)(F)C(F)F)cnc34)cc(F)c2F)N=C(N)S1.
What is the InChIKey of (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The InChIKey is MORFVQSCTOCEAS-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H25F6N5O2S/c1-23(11-37-3)10-24(2,36-22(32)39-23)16-7-14(8-17(26)18(16)27)35-20-19-13(4-5-33-20)6-15(9-34-19)38-12-25(30,31)21(28)29/h4-9,21H,10-12H2,1-3H3,(H2,32,36)(H,33,35)/t23-,24+/m1/s1.
What are the key properties of (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine?
(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine has a molecular weight of 573.56 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 130435330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).