trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol

C18H21N5O2 — CID 90389969

IUPACtrans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol
SMILESCCOc1ccc(-n2cnc3cnc(N[C@H]4CC[C@H](O)C4)nc32)cc1
InChIInChI=1S/C18H21N5O2/c1-2-25-15-7-4-13(5-8-15)23-11-20-16-10-19-18(22-17(16)23)21-12-3-6-14(24)9-12/h4-5,7-8,10-12,14,24H,2-3,6,9H2,1H3,(H,19,21,22)/t12-,14-/m0/s1
InChIKeyMIGIFQORLNWZLJ-JSGCOSHPSA-N
MW339.40 g/mol
LogP2.54
Rot. Bonds5

About trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol

trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol (PubChem CID 90389969) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol
PubChem CID90389969
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Nametrans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol
SMILESCCOc1ccc(-n2cnc3cnc(N[C@H]4CC[C@H](O)C4)nc32)cc1
InChIInChI=1S/C18H21N5O2/c1-2-25-15-7-4-13(5-8-15)23-11-20-16-10-19-18(22-17(16)23)21-12-3-6-14(24)9-12/h4-5,7-8,10-12,14,24H,2-3,6,9H2,1H3,(H,19,21,22)/t12-,14-/m0/s1
InChIKeyMIGIFQORLNWZLJ-JSGCOSHPSA-N
XLogP2.54
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol (CID 90389969) is trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol is CCOc1ccc(-n2cnc3cnc(N[C@H]4CC[C@H](O)C4)nc32)cc1.
What is the InChIKey of trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol?
The InChIKey is MIGIFQORLNWZLJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-2-25-15-7-4-13(5-8-15)23-11-20-16-10-19-18(22-17(16)23)21-12-3-6-14(24)9-12/h4-5,7-8,10-12,14,24H,2-3,6,9H2,1H3,(H,19,21,22)/t12-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol?
trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol has a molecular weight of 339.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[9-(4-ethoxyphenyl)purin-2-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90389969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).