3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol

C23H22N4O2 — CID 22736235

IUPAC3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(O)C1
InChIInChI=1S/C23H22N4O2/c24-22-21-20(13-27(23(21)26-14-25-22)16-8-9-17(28)12-16)15-6-10-19(11-7-15)29-18-4-2-1-3-5-18/h1-7,10-11,13-14,16-17,28H,8-9,12H2,(H2,24,25,26)
InChIKeyUJWXPHLWGVGIBB-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.56
Rot. Bonds4

About 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol

3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol (PubChem CID 22736235) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
PubChem CID22736235
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(O)C1
InChIInChI=1S/C23H22N4O2/c24-22-21-20(13-27(23(21)26-14-25-22)16-8-9-17(28)12-16)15-6-10-19(11-7-15)29-18-4-2-1-3-5-18/h1-7,10-11,13-14,16-17,28H,8-9,12H2,(H2,24,25,26)
InChIKeyUJWXPHLWGVGIBB-UHFFFAOYSA-N
XLogP4.56
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?
The IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol (CID 22736235) is 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol.
What is the SMILES notation for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?
The canonical SMILES for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(O)C1.
What is the InChIKey of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?
The InChIKey is UJWXPHLWGVGIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-22-21-20(13-27(23(21)26-14-25-22)16-8-9-17(28)12-16)15-6-10-19(11-7-15)29-18-4-2-1-3-5-18/h1-7,10-11,13-14,16-17,28H,8-9,12H2,(H2,24,25,26).
What are the key properties of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?
3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol has a molecular weight of 386.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol is sourced from PubChem (CID 22736235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).