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

C23H22N4O2 — CID 19597468

IUPAC2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1O
InChIInChI=1S/C23H22N4O2/c24-22-21-18(13-27(23(21)26-14-25-22)19-7-4-8-20(19)28)15-9-11-17(12-10-15)29-16-5-2-1-3-6-16/h1-3,5-6,9-14,19-20,28H,4,7-8H2,(H2,24,25,26)
InChIKeyXBTDIGWGOZVBHQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.56
Rot. Bonds4

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

2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol (PubChem CID 19597468) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
PubChem CID19597468
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1O
InChIInChI=1S/C23H22N4O2/c24-22-21-18(13-27(23(21)26-14-25-22)19-7-4-8-20(19)28)15-9-11-17(12-10-15)29-16-5-2-1-3-6-16/h1-3,5-6,9-14,19-20,28H,4,7-8H2,(H2,24,25,26)
InChIKeyXBTDIGWGOZVBHQ-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 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?
The IUPAC name of 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol (CID 19597468) is 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol.
What is the SMILES notation for 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?
The canonical SMILES for 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1O.
What is the InChIKey of 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?
The InChIKey is XBTDIGWGOZVBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-22-21-18(13-27(23(21)26-14-25-22)19-7-4-8-20(19)28)15-9-11-17(12-10-15)29-16-5-2-1-3-6-16/h1-3,5-6,9-14,19-20,28H,4,7-8H2,(H2,24,25,26).
What are the key properties of 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol?
2-[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 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol is sourced from PubChem (CID 19597468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).