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

C17H22F3N5O2S — CID 67772064

IUPAC4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@H]1CCN(c2nc(N)nc3c4c(sc23)CCCC4)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5S.C2HF3O2/c1-17-9-6-7-20(8-9)14-13-12(18-15(16)19-14)10-4-2-3-5-11(10)21-13;3-2(4,5)1(6)7/h9,17H,2-8H2,1H3,(H2,16,18,19);(H,6,7)/t9-;/m0./s1
InChIKeyOTTRWDKBJHEURY-FVGYRXGTSA-N
MW417.46 g/mol
LogP2.58
Rot. Bonds2

About 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

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 (PubChem CID 67772064) has the molecular formula C17H22F3N5O2S and a molecular weight of 417.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67772064
Molecular FormulaC17H22F3N5O2S
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC Name4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@H]1CCN(c2nc(N)nc3c4c(sc23)CCCC4)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5S.C2HF3O2/c1-17-9-6-7-20(8-9)14-13-12(18-15(16)19-14)10-4-2-3-5-11(10)21-13;3-2(4,5)1(6)7/h9,17H,2-8H2,1H3,(H2,16,18,19);(H,6,7)/t9-;/m0./s1
InChIKeyOTTRWDKBJHEURY-FVGYRXGTSA-N
XLogP2.58
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67430625
7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429474
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224718
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
11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid
CID 68528683
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
8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429283
4-(1,4-diazepan-1-yl)-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 68922996
N-[(3S)-1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]acetamide
CID 97198298
11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
CID 44513554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@H]1CCN(c2nc(N)nc3c4c(sc23)CCCC4)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OTTRWDKBJHEURY-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H21N5S.C2HF3O2/c1-17-9-6-7-20(8-9)14-13-12(18-15(16)19-14)10-4-2-3-5-11(10)21-13;3-2(4,5)1(6)7/h9,17H,2-8H2,1H3,(H2,16,18,19);(H,6,7)/t9-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 417.46 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67772064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).