(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol

C18H21N5O2 — CID 100727655

IUPAC(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCCn1cnc2c(N3C[C@H](O)C[C@@H]3c3cccc(OC)c3)ncnc21
InChIInChI=1S/C18H21N5O2/c1-3-22-11-21-16-17(22)19-10-20-18(16)23-9-13(24)8-15(23)12-5-4-6-14(7-12)25-2/h4-7,10-11,13,15,24H,3,8-9H2,1-2H3/t13-,15-/m1/s1
InChIKeyKLFDRZDCPAMUOY-UKRRQHHQSA-N
MW339.40 g/mol
LogP2.17
Rot. Bonds4

About (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol

(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol (PubChem CID 100727655) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
PubChem CID100727655
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCCn1cnc2c(N3C[C@H](O)C[C@@H]3c3cccc(OC)c3)ncnc21
InChIInChI=1S/C18H21N5O2/c1-3-22-11-21-16-17(22)19-10-20-18(16)23-9-13(24)8-15(23)12-5-4-6-14(7-12)25-2/h4-7,10-11,13,15,24H,3,8-9H2,1-2H3/t13-,15-/m1/s1
InChIKeyKLFDRZDCPAMUOY-UKRRQHHQSA-N
XLogP2.17
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol (CID 100727655) is (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol is CCn1cnc2c(N3C[C@H](O)C[C@@H]3c3cccc(OC)c3)ncnc21.
What is the InChIKey of (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The InChIKey is KLFDRZDCPAMUOY-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-22-11-21-16-17(22)19-10-20-18(16)23-9-13(24)8-15(23)12-5-4-6-14(7-12)25-2/h4-7,10-11,13,15,24H,3,8-9H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol has a molecular weight of 339.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 100727655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).