5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C27H26N6O3 — CID 23633839

IUPAC5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1
InChIInChI=1S/C27H26N6O3/c1-36-21-9-5-8-20(14-21)23(34)17-32-18-30-24-22(15-28)26(31-12-10-29-11-13-31)33(25(24)27(32)35)16-19-6-3-2-4-7-19/h2-9,14,18,29H,10-13,16-17H2,1H3
InChIKeyHBEZBVCEUGFTHX-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.42
Rot. Bonds7

About 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633839) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID23633839
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1
InChIInChI=1S/C27H26N6O3/c1-36-21-9-5-8-20(14-21)23(34)17-32-18-30-24-22(15-28)26(31-12-10-29-11-13-31)33(25(24)27(32)35)16-19-6-3-2-4-7-19/h2-9,14,18,29H,10-13,16-17H2,1H3
InChIKeyHBEZBVCEUGFTHX-UHFFFAOYSA-N
XLogP2.42
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633839) is 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1.
What is the InChIKey of 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is HBEZBVCEUGFTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-36-21-9-5-8-20(14-21)23(34)17-32-18-30-24-22(15-28)26(31-12-10-29-11-13-31)33(25(24)27(32)35)16-19-6-3-2-4-7-19/h2-9,14,18,29H,10-13,16-17H2,1H3.
What are the key properties of 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 482.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).