(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine

C14H14FN7S — CID 90112047

IUPAC(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
SMILESNC1=NC[C@H]2CN(c3ncc(F)cn3)C[C@]2(c2cnccn2)S1
InChIInChI=1S/C14H14FN7S/c15-10-4-20-13(21-5-10)22-7-9-3-19-12(16)23-14(9,8-22)11-6-17-1-2-18-11/h1-2,4-6,9H,3,7-8H2,(H2,16,19)/t9-,14-/m0/s1
InChIKeyCGXPGIRQPOPRMK-XPTSAGLGSA-N
MW331.38 g/mol
LogP0.80
Rot. Bonds2

About (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine (PubChem CID 90112047) has the molecular formula C14H14FN7S and a molecular weight of 331.38 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
PubChem CID90112047
Molecular FormulaC14H14FN7S
Molecular Weight331.38 g/mol
Exact Mass331.10
IUPAC Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine
SMILESNC1=NC[C@H]2CN(c3ncc(F)cn3)C[C@]2(c2cnccn2)S1
InChIInChI=1S/C14H14FN7S/c15-10-4-20-13(21-5-10)22-7-9-3-19-12(16)23-14(9,8-22)11-6-17-1-2-18-11/h1-2,4-6,9H,3,7-8H2,(H2,16,19)/t9-,14-/m0/s1
InChIKeyCGXPGIRQPOPRMK-XPTSAGLGSA-N
XLogP0.80
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine (CID 90112047) is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine is NC1=NC[C@H]2CN(c3ncc(F)cn3)C[C@]2(c2cnccn2)S1.
What is the InChIKey of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
The InChIKey is CGXPGIRQPOPRMK-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H14FN7S/c15-10-4-20-13(21-5-10)22-7-9-3-19-12(16)23-14(9,8-22)11-6-17-1-2-18-11/h1-2,4-6,9H,3,7-8H2,(H2,16,19)/t9-,14-/m0/s1.
What are the key properties of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine?
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine has a molecular weight of 331.38 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-2-amine is sourced from PubChem (CID 90112047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).