4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one

C23H21N5O2 — CID 165390875

IUPAC4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one
SMILESO=C1CN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CCN1
InChIInChI=1S/C23H21N5O2/c29-21-13-28(11-10-24-21)23-19-12-20(27-22(19)25-15-26-23)17-6-8-18(9-7-17)30-14-16-4-2-1-3-5-16/h1-9,12,15H,10-11,13-14H2,(H,24,29)(H,25,26,27)
InChIKeyDXEWHDVMGXBJJY-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.14
Rot. Bonds5

About 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one

4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one (PubChem CID 165390875) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one
PubChem CID165390875
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one
SMILESO=C1CN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CCN1
InChIInChI=1S/C23H21N5O2/c29-21-13-28(11-10-24-21)23-19-12-20(27-22(19)25-15-26-23)17-6-8-18(9-7-17)30-14-16-4-2-1-3-5-16/h1-9,12,15H,10-11,13-14H2,(H,24,29)(H,25,26,27)
InChIKeyDXEWHDVMGXBJJY-UHFFFAOYSA-N
XLogP3.14
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one (CID 165390875) is 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one is O=C1CN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CCN1.
What is the InChIKey of 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is DXEWHDVMGXBJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-21-13-28(11-10-24-21)23-19-12-20(27-22(19)25-15-26-23)17-6-8-18(9-7-17)30-14-16-4-2-1-3-5-16/h1-9,12,15H,10-11,13-14H2,(H,24,29)(H,25,26,27).
What are the key properties of 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one?
4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 399.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 165390875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).