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

C16H18FN7S — CID 90121148

IUPAC(4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESCCc1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cnccn3)C2)ncc1F
InChIInChI=1S/C16H18FN7S/c1-2-12-11(17)5-21-15(22-12)24-7-10-8-25-14(18)23-16(10,9-24)13-6-19-3-4-20-13/h3-6,10H,2,7-9H2,1H3,(H2,18,23)/t10-,16-/m0/s1
InChIKeyNANRPJCKPCKXFL-QFYYESIMSA-N
MW359.43 g/mol
LogP1.36
Rot. Bonds3

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

(4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 90121148) has the molecular formula C16H18FN7S and a molecular weight of 359.43 g/mol. Its IUPAC name is (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID90121148
Molecular FormulaC16H18FN7S
Molecular Weight359.43 g/mol
Exact Mass359.13
IUPAC Name(4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESCCc1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cnccn3)C2)ncc1F
InChIInChI=1S/C16H18FN7S/c1-2-12-11(17)5-21-15(22-12)24-7-10-8-25-14(18)23-16(10,9-24)13-6-19-3-4-20-13/h3-6,10H,2,7-9H2,1H3,(H2,18,23)/t10-,16-/m0/s1
InChIKeyNANRPJCKPCKXFL-QFYYESIMSA-N
XLogP1.36
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 90121148) is (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is CCc1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cnccn3)C2)ncc1F.
What is the InChIKey of (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is NANRPJCKPCKXFL-QFYYESIMSA-N. The full InChI is InChI=1S/C16H18FN7S/c1-2-12-11(17)5-21-15(22-12)24-7-10-8-25-14(18)23-16(10,9-24)13-6-19-3-4-20-13/h3-6,10H,2,7-9H2,1H3,(H2,18,23)/t10-,16-/m0/s1.
What are the key properties of (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 359.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(4-ethyl-5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 90121148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).