(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

C14H15ClFN5S2 — CID 86762253

IUPAC(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
SMILESCl.NC1=N[C@@]2(c3ccc(F)s3)CN(c3ncccn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN5S2.ClH/c15-11-3-2-10(22-11)14-8-20(13-17-4-1-5-18-13)6-9(14)7-21-12(16)19-14;/h1-5,9H,6-8H2,(H2,16,19);1H/t9-,14-;/m0./s1
InChIKeyTUHUDMVBQNIPRX-HDWCWOBCSA-N
MW371.89 g/mol
LogP2.49
Rot. Bonds2

About (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

(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 (PubChem CID 86762253) has the molecular formula C14H15ClFN5S2 and a molecular weight of 371.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86762253
Molecular FormulaC14H15ClFN5S2
Molecular Weight371.89 g/mol
Exact Mass371.04
IUPAC Name(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
SMILESCl.NC1=N[C@@]2(c3ccc(F)s3)CN(c3ncccn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN5S2.ClH/c15-11-3-2-10(22-11)14-8-20(13-17-4-1-5-18-13)6-9(14)7-21-12(16)19-14;/h1-5,9H,6-8H2,(H2,16,19);1H/t9-,14-;/m0./s1
InChIKeyTUHUDMVBQNIPRX-HDWCWOBCSA-N
XLogP2.49
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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)-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
(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
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,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
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
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
(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
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
2-methyl-6-(5-methylpyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine
CID 144616192
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.NC1=N[C@@]2(c3ccc(F)s3)CN(c3ncccn3)C[C@H]2CS1.
What is the InChIKey of (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?
The InChIKey is TUHUDMVBQNIPRX-HDWCWOBCSA-N. The full InChI is InChI=1S/C14H14FN5S2.ClH/c15-11-3-2-10(22-11)14-8-20(13-17-4-1-5-18-13)6-9(14)7-21-12(16)19-14;/h1-5,9H,6-8H2,(H2,16,19);1H/t9-,14-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 371.89 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86762253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).