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

C15H16FN5S — CID 24826354

IUPAC8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)C1
InChIInChI=1S/C15H16FN5S/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/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20)/t9-/m1/s1
InChIKeyGOBPOEPRCOWZKN-SECBINFHSA-N
MW317.39 g/mol
LogP2.36
Rot. Bonds2

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

8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 24826354) has the molecular formula C15H16FN5S and a molecular weight of 317.39 g/mol. Its IUPAC name is 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID24826354
Molecular FormulaC15H16FN5S
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC Name8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)C1
InChIInChI=1S/C15H16FN5S/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/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20)/t9-/m1/s1
InChIKeyGOBPOEPRCOWZKN-SECBINFHSA-N
XLogP2.36
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 24826354) is 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)C1.
What is the InChIKey of 8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is GOBPOEPRCOWZKN-SECBINFHSA-N. The full InChI is InChI=1S/C15H16FN5S/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/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20)/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?
8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 317.39 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 24826354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).