8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H17F4N5O2S — CID 67430625

IUPAC8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FN5S.C2HF3O2/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-6-8(16)2-3-11(10)22-13;3-2(4,5)1(6)7/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20);(H,6,7)/t9-;/m1./s1
InChIKeyLDHTZKAJZSTLBL-SBSPUUFOSA-N
MW431.42 g/mol
LogP3.00
Rot. Bonds2

About 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67430625) has the molecular formula C17H17F4N5O2S and a molecular weight of 431.42 g/mol. Its IUPAC name is 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67430625
Molecular FormulaC17H17F4N5O2S
Molecular Weight431.42 g/mol
Exact Mass431.10
IUPAC Name8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FN5S.C2HF3O2/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-6-8(16)2-3-11(10)22-13;3-2(4,5)1(6)7/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20);(H,6,7)/t9-;/m1./s1
InChIKeyLDHTZKAJZSTLBL-SBSPUUFOSA-N
XLogP3.00
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
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-[(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
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
8,9-difluoro-4-[3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 76538136
6-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24738266
N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide
CID 66757733
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
[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 118296358
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
CID 160880378
oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 143198649

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67430625) is 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LDHTZKAJZSTLBL-SBSPUUFOSA-N. The full InChI is InChI=1S/C15H16FN5S.C2HF3O2/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-6-8(16)2-3-11(10)22-13;3-2(4,5)1(6)7/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20);(H,6,7)/t9-;/m1./s1.
What are the key properties of 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 431.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67430625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).