1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

C31H29N5O3 — CID 16646678

IUPAC1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C31H29N5O3/c1-38-25-12-14-26(15-13-25)39-21-28(37)34-16-18-35(19-17-34)30-29-27(23-8-4-2-5-9-23)20-36(31(29)33-22-32-30)24-10-6-3-7-11-24/h2-15,20,22H,16-19,21H2,1H3
InChIKeyMSOIBDCRQQFEEE-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.82
Rot. Bonds7

About 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 16646678) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID16646678
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C31H29N5O3/c1-38-25-12-14-26(15-13-25)39-21-28(37)34-16-18-35(19-17-34)30-29-27(23-8-4-2-5-9-23)20-36(31(29)33-22-32-30)24-10-6-3-7-11-24/h2-15,20,22H,16-19,21H2,1H3
InChIKeyMSOIBDCRQQFEEE-UHFFFAOYSA-N
XLogP4.82
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 16646678) is 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is MSOIBDCRQQFEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-38-25-12-14-26(15-13-25)39-21-28(37)34-16-18-35(19-17-34)30-29-27(23-8-4-2-5-9-23)20-36(31(29)33-22-32-30)24-10-6-3-7-11-24/h2-15,20,22H,16-19,21H2,1H3.
What are the key properties of 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 519.61 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 16646678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).