4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride

C17H24ClN5OS — CID 68921636

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
SMILESCOC1CCc2sc3c(N4CC5CCC(C4)N5)nc(N)nc3c2C1.Cl
InChIInChI=1S/C17H23N5OS.ClH/c1-23-11-4-5-13-12(6-11)14-15(24-13)16(21-17(18)20-14)22-7-9-2-3-10(8-22)19-9;/h9-11,19H,2-8H2,1H3,(H2,18,20,21);1H
InChIKeyZHMIYYZLOGSRPA-UHFFFAOYSA-N
MW381.93 g/mol
LogP2.14
Rot. Bonds2

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride (PubChem CID 68921636) has the molecular formula C17H24ClN5OS and a molecular weight of 381.93 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
PubChem CID68921636
Molecular FormulaC17H24ClN5OS
Molecular Weight381.93 g/mol
Exact Mass381.14
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
SMILESCOC1CCc2sc3c(N4CC5CCC(C4)N5)nc(N)nc3c2C1.Cl
InChIInChI=1S/C17H23N5OS.ClH/c1-23-11-4-5-13-12(6-11)14-15(24-13)16(21-17(18)20-14)22-7-9-2-3-10(8-22)19-9;/h9-11,19H,2-8H2,1H3,(H2,18,20,21);1H
InChIKeyZHMIYYZLOGSRPA-UHFFFAOYSA-N
XLogP2.14
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride with MolForge

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Related Compounds

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224539
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224718
4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 66562894
4-[(3S)-3-aminopyrrolidin-1-yl]-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
CID 68922871
4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 143780058
4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67774029
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67772064
6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid
CID 67771925
2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177033284
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 162743290
5-(4-methoxypiperidin-1-yl)-1,2,4-thiadiazol-3-amine
CID 66278144
4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166533940

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride (CID 68921636) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride is COC1CCc2sc3c(N4CC5CCC(C4)N5)nc(N)nc3c2C1.Cl.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride?
The InChIKey is ZHMIYYZLOGSRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.ClH/c1-23-11-4-5-13-12(6-11)14-15(24-13)16(21-17(18)20-14)22-7-9-2-3-10(8-22)19-9;/h9-11,19H,2-8H2,1H3,(H2,18,20,21);1H.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride has a molecular weight of 381.93 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-methoxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 68921636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).