7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H17BrF3N5O2S — CID 67429474

IUPAC7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@H]1CCN(c2nc(N)nc3c2sc2cc(Br)ccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16BrN5S.C2HF3O2/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-3-2-8(16)6-11(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-;/m0./s1
InChIKeyDJWYCHVBUHQHSZ-FVGYRXGTSA-N
MW492.32 g/mol
LogP3.62
Rot. Bonds2

About 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67429474) has the molecular formula C17H17BrF3N5O2S and a molecular weight of 492.32 g/mol. Its IUPAC name is 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67429474
Molecular FormulaC17H17BrF3N5O2S
Molecular Weight492.32 g/mol
Exact Mass491.02
IUPAC Name7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@H]1CCN(c2nc(N)nc3c2sc2cc(Br)ccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16BrN5S.C2HF3O2/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-3-2-8(16)6-11(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-;/m0./s1
InChIKeyDJWYCHVBUHQHSZ-FVGYRXGTSA-N
XLogP3.62
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67429474) is 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-bromo-4-[(3S)-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)nc3c2sc2cc(Br)ccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DJWYCHVBUHQHSZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H16BrN5S.C2HF3O2/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-3-2-8(16)6-11(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-;/m0./s1.
What are the key properties of 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 492.32 g/mol, XLogP of 3.62, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67429474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).