(4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

C16H19FN6S2 — CID 90265852

IUPAC(4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESCC(C)c1nc(N2C[C@H]3CSC(N)=NC3(c3cncs3)C2)ncc1F
InChIInChI=1S/C16H19FN6S2/c1-9(2)13-11(17)3-20-15(21-13)23-5-10-6-24-14(18)22-16(10,7-23)12-4-19-8-25-12/h3-4,8-10H,5-7H2,1-2H3,(H2,18,22)/t10-,16?/m0/s1
InChIKeySJZLCMQTMYEQDB-VQVVDHBBSA-N
MW378.50 g/mol
LogP2.59
Rot. Bonds3

About (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

(4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 90265852) has the molecular formula C16H19FN6S2 and a molecular weight of 378.50 g/mol. Its IUPAC name is (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
PubChem CID90265852
Molecular FormulaC16H19FN6S2
Molecular Weight378.50 g/mol
Exact Mass378.11
IUPAC Name(4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
SMILESCC(C)c1nc(N2C[C@H]3CSC(N)=NC3(c3cncs3)C2)ncc1F
InChIInChI=1S/C16H19FN6S2/c1-9(2)13-11(17)3-20-15(21-13)23-5-10-6-24-14(18)22-16(10,7-23)12-4-19-8-25-12/h3-4,8-10H,5-7H2,1-2H3,(H2,18,22)/t10-,16?/m0/s1
InChIKeySJZLCMQTMYEQDB-VQVVDHBBSA-N
XLogP2.59
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4aR,7aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 78318761
(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
5-[(4aR)-2-amino-6-[5-fluoro-4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile
CID 90265829
(4aR,7aR)-7a-(5-fluorothiophen-2-yl)-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
CID 86762253
(4aR)-6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 90112854
N-[3-[(4aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide;hydrochloride
CID 90402032
(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 135126534
(4aR,7aS)-7a-(2-fluorophenyl)-6-[6-methoxy-4-(trifluoromethyl)-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 90069043
6-[(Z)-2-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135126511
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 86762787
2-methyl-6-(5-methylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine
CID 144616192
2-[3-[(4aR,7aS)-2-amino-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-N-methylbut-2-enimidoyl fluoride
CID 123614487

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 90265852) is (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is CC(C)c1nc(N2C[C@H]3CSC(N)=NC3(c3cncs3)C2)ncc1F.
What is the InChIKey of (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is SJZLCMQTMYEQDB-VQVVDHBBSA-N. The full InChI is InChI=1S/C16H19FN6S2/c1-9(2)13-11(17)3-20-15(21-13)23-5-10-6-24-14(18)22-16(10,7-23)12-4-19-8-25-12/h3-4,8-10H,5-7H2,1-2H3,(H2,18,22)/t10-,16?/m0/s1.
What are the key properties of (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?
(4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 378.50 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-(5-fluoro-4-propan-2-ylpyrimidin-2-yl)-7a-(1,3-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 90265852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).