4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C16H16F3N5S — CID 24826000

IUPAC4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)C1
InChIInChI=1S/C16H16F3N5S/c1-21-9-4-5-24(7-9)14-13-12(22-15(20)23-14)10-3-2-8(16(17,18)19)6-11(10)25-13/h2-3,6,9,21H,4-5,7H2,1H3,(H2,20,22,23)/t9-/m1/s1
InChIKeyRTYCWHGGZAEBPU-SECBINFHSA-N
MW367.40 g/mol
LogP3.24
Rot. Bonds2

About 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 24826000) has the molecular formula C16H16F3N5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID24826000
Molecular FormulaC16H16F3N5S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC Name4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)C1
InChIInChI=1S/C16H16F3N5S/c1-21-9-4-5-24(7-9)14-13-12(22-15(20)23-14)10-3-2-8(16(17,18)19)6-11(10)25-13/h2-3,6,9,21H,4-5,7H2,1H3,(H2,20,22,23)/t9-/m1/s1
InChIKeyRTYCWHGGZAEBPU-SECBINFHSA-N
XLogP3.24
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 24826000) is 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)C1.
What is the InChIKey of 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is RTYCWHGGZAEBPU-SECBINFHSA-N. The full InChI is InChI=1S/C16H16F3N5S/c1-21-9-4-5-24(7-9)14-13-12(22-15(20)23-14)10-3-2-8(16(17,18)19)6-11(10)25-13/h2-3,6,9,21H,4-5,7H2,1H3,(H2,20,22,23)/t9-/m1/s1.
What are the key properties of 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 367.40 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24826000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).