(3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol

C15H13F2N5O — CID 129381401

IUPAC(3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol
SMILESO[C@H]1C[C@@H](c2cc(F)ccc2F)N(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C15H13F2N5O/c16-8-1-2-11(17)10(3-8)12-4-9(23)5-22(12)15-13-14(19-6-18-13)20-7-21-15/h1-3,6-7,9,12,23H,4-5H2,(H,18,19,20,21)/t9-,12-/m0/s1
InChIKeyCIMPIVDZVZQREU-CABZTGNLSA-N
MW317.30 g/mol
LogP1.94
Rot. Bonds2

About (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol

(3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol (PubChem CID 129381401) has the molecular formula C15H13F2N5O and a molecular weight of 317.30 g/mol. Its IUPAC name is (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol
PubChem CID129381401
Molecular FormulaC15H13F2N5O
Molecular Weight317.30 g/mol
Exact Mass317.11
IUPAC Name(3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol
SMILESO[C@H]1C[C@@H](c2cc(F)ccc2F)N(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C15H13F2N5O/c16-8-1-2-11(17)10(3-8)12-4-9(23)5-22(12)15-13-14(19-6-18-13)20-7-21-15/h1-3,6-7,9,12,23H,4-5H2,(H,18,19,20,21)/t9-,12-/m0/s1
InChIKeyCIMPIVDZVZQREU-CABZTGNLSA-N
XLogP1.94
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-5-(3-fluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol
CID 129447470
(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129381170
(3R,5R)-5-(2,5-difluorophenyl)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 129402157
(3R,5R)-1-tert-butyl-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 158694292
5-(2,5-difluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-ol
CID 133461945
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 100647104
2-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 128964357
6-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridazine-3-carboxamide
CID 128975469
(3S,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447288
(3R,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447289
5-(2,5-difluorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 71844705
5-(2,5-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
CID 128975508

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol (CID 129381401) is (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol is O[C@H]1C[C@@H](c2cc(F)ccc2F)N(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol?
The InChIKey is CIMPIVDZVZQREU-CABZTGNLSA-N. The full InChI is InChI=1S/C15H13F2N5O/c16-8-1-2-11(17)10(3-8)12-4-9(23)5-22(12)15-13-14(19-6-18-13)20-7-21-15/h1-3,6-7,9,12,23H,4-5H2,(H,18,19,20,21)/t9-,12-/m0/s1.
What are the key properties of (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol?
(3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol has a molecular weight of 317.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129381401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).