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

C14H15ClFN7S — CID 166635458

IUPAC(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
SMILESCl.NC1=N[C@@]2(c3cnccn3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN7S.ClH/c15-10-3-19-13(20-4-10)22-6-9-7-23-12(16)21-14(9,8-22)11-5-17-1-2-18-11;/h1-5,9H,6-8H2,(H2,16,21);1H/t9-,14-;/m0./s1
InChIKeyCHRVFCRBVPILGC-HDWCWOBCSA-N
MW367.84 g/mol
LogP1.22
Rot. Bonds2

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

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride (PubChem CID 166635458) has the molecular formula C14H15ClFN7S and a molecular weight of 367.84 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
PubChem CID166635458
Molecular FormulaC14H15ClFN7S
Molecular Weight367.84 g/mol
Exact Mass367.08
IUPAC Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
SMILESCl.NC1=N[C@@]2(c3cnccn3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN7S.ClH/c15-10-3-19-13(20-4-10)22-6-9-7-23-12(16)21-14(9,8-22)11-5-17-1-2-18-11;/h1-5,9H,6-8H2,(H2,16,21);1H/t9-,14-;/m0./s1
InChIKeyCHRVFCRBVPILGC-HDWCWOBCSA-N
XLogP1.22
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 51.22
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-d][1,3]thiazin-2-amine;hydrochloride with MolForge

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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-d][1,3]thiazin-2-amine;hydrochloride?
The IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride (CID 166635458) is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride.
What is the SMILES notation for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The canonical SMILES for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride is Cl.NC1=N[C@@]2(c3cnccn3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The InChIKey is CHRVFCRBVPILGC-HDWCWOBCSA-N. The full InChI is InChI=1S/C14H14FN7S.ClH/c15-10-3-19-13(20-4-10)22-6-9-7-23-12(16)21-14(9,8-22)11-5-17-1-2-18-11;/h1-5,9H,6-8H2,(H2,16,21);1H/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-d][1,3]thiazin-2-amine;hydrochloride?
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride has a molecular weight of 367.84 g/mol, XLogP of 1.22, 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-d][1,3]thiazin-2-amine;hydrochloride is sourced from PubChem (CID 166635458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).