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

C24H26N6O3 — CID 68961684

IUPAC5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2c(C)nc3c(C#N)c(N4CCNCC4)n(C4CC4)c3c2=O)c1
InChIInChI=1S/C24H26N6O3/c1-15-27-21-19(13-25)23(28-10-8-26-9-11-28)30(17-6-7-17)22(21)24(32)29(15)14-20(31)16-4-3-5-18(12-16)33-2/h3-5,12,17,26H,6-11,14H2,1-2H3
InChIKeyUWDUMHMZAFBJQH-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.01
Rot. Bonds6

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

5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68961684) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID68961684
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCOc1cccc(C(=O)Cn2c(C)nc3c(C#N)c(N4CCNCC4)n(C4CC4)c3c2=O)c1
InChIInChI=1S/C24H26N6O3/c1-15-27-21-19(13-25)23(28-10-8-26-9-11-28)30(17-6-7-17)22(21)24(32)29(15)14-20(31)16-4-3-5-18(12-16)33-2/h3-5,12,17,26H,6-11,14H2,1-2H3
InChIKeyUWDUMHMZAFBJQH-UHFFFAOYSA-N
XLogP2.01
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68961684) is 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2c(C)nc3c(C#N)c(N4CCNCC4)n(C4CC4)c3c2=O)c1.
What is the InChIKey of 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is UWDUMHMZAFBJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-15-27-21-19(13-25)23(28-10-8-26-9-11-28)30(17-6-7-17)22(21)24(32)29(15)14-20(31)16-4-3-5-18(12-16)33-2/h3-5,12,17,26H,6-11,14H2,1-2H3.
What are the key properties of 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68961684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).