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

C14H14ClF2N5S2 — CID 86762254

IUPAC(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-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(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H13F2N5S2.ClH/c15-9-3-18-13(19-4-9)21-5-8-6-22-12(17)20-14(8,7-21)10-1-2-11(16)23-10;/h1-4,8H,5-7H2,(H2,17,20);1H/t8-,14-;/m0./s1
InChIKeyJKBYRYYXJCIAGN-ZGDSMARSSA-N
MW389.88 g/mol
LogP2.63
Rot. Bonds2

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

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride (PubChem CID 86762254) has the molecular formula C14H14ClF2N5S2 and a molecular weight of 389.88 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-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-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
PubChem CID86762254
Molecular FormulaC14H14ClF2N5S2
Molecular Weight389.88 g/mol
Exact Mass389.03
IUPAC Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-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(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H13F2N5S2.ClH/c15-9-3-18-13(19-4-9)21-5-8-6-22-12(17)20-14(8,7-21)10-1-2-11(16)23-10;/h1-4,8H,5-7H2,(H2,17,20);1H/t8-,14-;/m0./s1
InChIKeyJKBYRYYXJCIAGN-ZGDSMARSSA-N
XLogP2.63
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Related Compounds

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
CID 71738998
(4aR,7aR)-6-(5-Fluoropyrimidin-2-yl)-7a-(2-thienyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine hydrochloride
CID 78318765
5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride
CID 86766496
(4aR,7aR)-6-pyrimidin-2-yl-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;dihydrochloride
CID 89823480
(4aR,7aR)-6-(5-Fluoropyrimidin-2-yl)-7a-isothiazol-5-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 71738999
(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 78318700
7-(5-Fluoropyrimidin-2-yl)-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.5]decane
CID 118746779
(4aR,7aS)-6-(5-Fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 78318759
(4aR,7aR)-6-(5-Fluoropyrimidin-2-yl)-7a-(2-thienyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 78318766
5-[(4aR,7aR)-2-Amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]thiophene-2-carbonitrile
CID 86762244
(4aR,7aR)-7a-(5-Fluorothiophen-2-yl)-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 86762246
(4aR,7aR)-6-(5-Fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 86762248

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-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-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride (CID 86762254) is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-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-(5-fluorothiophen-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-(5-fluorothiophen-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(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The InChIKey is JKBYRYYXJCIAGN-ZGDSMARSSA-N. The full InChI is InChI=1S/C14H13F2N5S2.ClH/c15-9-3-18-13(19-4-9)21-5-8-6-22-12(17)20-14(8,7-21)10-1-2-11(16)23-10;/h1-4,8H,5-7H2,(H2,17,20);1H/t8-,14-;/m0./s1.
What are the key properties of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride is sourced from PubChem (CID 86762254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).