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

C24H24N6O3 — CID 57402294

IUPAC5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIInChI=1S/C24H24N6O3/c1-3-4-10-30-22-21(19(14-25)23(30)28-11-8-26-9-12-28)27-16-29(24(22)32)15-20(31)17-6-5-7-18(13-17)33-2/h5-7,13,16,26H,8-12,15H2,1-2H3
InChIKeyILRJAPSJWOHKRA-UHFFFAOYSA-N
MW444.50 g/mol
LogP1.39
Rot. Bonds6

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

5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57402294) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57402294
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIInChI=1S/C24H24N6O3/c1-3-4-10-30-22-21(19(14-25)23(30)28-11-8-26-9-12-28)27-16-29(24(22)32)15-20(31)17-6-5-7-18(13-17)33-2/h5-7,13,16,26H,8-12,15H2,1-2H3
InChIKeyILRJAPSJWOHKRA-UHFFFAOYSA-N
XLogP1.39
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57402294) is 5-but-2-ynyl-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-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.
What is the InChIKey of 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is ILRJAPSJWOHKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-3-4-10-30-22-21(19(14-25)23(30)28-11-8-26-9-12-28)27-16-29(24(22)32)15-20(31)17-6-5-7-18(13-17)33-2/h5-7,13,16,26H,8-12,15H2,1-2H3.
What are the key properties of 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 444.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57402294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).