4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C16H20F3N5O2S — CID 67774029

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CC[C@@H](N)C2)c2sc3c(c2n1)CCCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5S.C2HF3O2/c15-8-5-6-19(7-8)13-12-11(17-14(16)18-13)9-3-1-2-4-10(9)20-12;3-2(4,5)1(6)7/h8H,1-7,15H2,(H2,16,17,18);(H,6,7)/t8-;/m1./s1
InChIKeyHUHGCJDMJZPPFA-DDWIOCJRSA-N
MW403.43 g/mol
LogP2.32
Rot. Bonds1

About 4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67774029) has the molecular formula C16H20F3N5O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67774029
Molecular FormulaC16H20F3N5O2S
Molecular Weight403.43 g/mol
Exact Mass403.13
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CC[C@@H](N)C2)c2sc3c(c2n1)CCCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5S.C2HF3O2/c15-8-5-6-19(7-8)13-12-11(17-14(16)18-13)9-3-1-2-4-10(9)20-12;3-2(4,5)1(6)7/h8H,1-7,15H2,(H2,16,17,18);(H,6,7)/t8-;/m1./s1
InChIKeyHUHGCJDMJZPPFA-DDWIOCJRSA-N
XLogP2.32
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(3R)-3-aminopyrrolidin-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-[(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
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224718
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-[(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-(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
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
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
(3S)-1-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 122677958
6-[(3R)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine
CID 67302144
6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine
CID 67301773

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-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-[(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) is 4-[(3R)-3-aminopyrrolidin-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-[(3R)-3-aminopyrrolidin-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-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nc(N2CC[C@@H](N)C2)c2sc3c(c2n1)CCCC3.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HUHGCJDMJZPPFA-DDWIOCJRSA-N. The full InChI is InChI=1S/C14H19N5S.C2HF3O2/c15-8-5-6-19(7-8)13-12-11(17-14(16)18-13)9-3-1-2-4-10(9)20-12;3-2(4,5)1(6)7/h8H,1-7,15H2,(H2,16,17,18);(H,6,7)/t8-;/m1./s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[(3R)-3-aminopyrrolidin-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 403.43 g/mol, XLogP of 2.32, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-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 67774029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).