(4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine

C19H22F2N6OS — CID 90033796

IUPAC(4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
SMILESCNc1ccc(F)c([C@]23CN(c4nc(C)c(F)c(OC)n4)C[C@@H]2CN=C(N)S3)c1
InChIInChI=1S/C19H22F2N6OS/c1-10-15(21)16(28-3)26-18(25-10)27-8-11-7-24-17(22)29-19(11,9-27)13-6-12(23-2)4-5-14(13)20/h4-6,11,23H,7-9H2,1-3H3,(H2,22,24)/t11-,19-/m0/s1
InChIKeyROKGYOXSUYVOKH-WLRWDXFRSA-N
MW420.49 g/mol
LogP2.51
Rot. Bonds4

About (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine

(4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine (PubChem CID 90033796) has the molecular formula C19H22F2N6OS and a molecular weight of 420.49 g/mol. Its IUPAC name is (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
PubChem CID90033796
Molecular FormulaC19H22F2N6OS
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name(4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
SMILESCNc1ccc(F)c([C@]23CN(c4nc(C)c(F)c(OC)n4)C[C@@H]2CN=C(N)S3)c1
InChIInChI=1S/C19H22F2N6OS/c1-10-15(21)16(28-3)26-18(25-10)27-8-11-7-24-17(22)29-19(11,9-27)13-6-12(23-2)4-5-14(13)20/h4-6,11,23H,7-9H2,1-3H3,(H2,22,24)/t11-,19-/m0/s1
InChIKeyROKGYOXSUYVOKH-WLRWDXFRSA-N
XLogP2.51
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine (CID 90033796) is (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine is CNc1ccc(F)c([C@]23CN(c4nc(C)c(F)c(OC)n4)C[C@@H]2CN=C(N)S3)c1.
What is the InChIKey of (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The InChIKey is ROKGYOXSUYVOKH-WLRWDXFRSA-N. The full InChI is InChI=1S/C19H22F2N6OS/c1-10-15(21)16(28-3)26-18(25-10)27-8-11-7-24-17(22)29-19(11,9-27)13-6-12(23-2)4-5-14(13)20/h4-6,11,23H,7-9H2,1-3H3,(H2,22,24)/t11-,19-/m0/s1.
What are the key properties of (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
(4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine has a molecular weight of 420.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-7a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine is sourced from PubChem (CID 90033796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).