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

C25H27N5O5 — CID 23633414

IUPACmethyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCC#CCn1c(N2CCNCC2)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIInChI=1S/C25H27N5O5/c1-4-5-11-30-22-21(20(25(33)35-3)23(30)28-12-9-26-10-13-28)27-16-29(24(22)32)15-19(31)17-7-6-8-18(14-17)34-2/h6-8,14,16,26H,9-13,15H2,1-3H3
InChIKeyMLTBPFQTIMNFMB-UHFFFAOYSA-N
MW477.52 g/mol
LogP1.31
Rot. Bonds7

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

methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 23633414) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID23633414
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Namemethyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCC#CCn1c(N2CCNCC2)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIInChI=1S/C25H27N5O5/c1-4-5-11-30-22-21(20(25(33)35-3)23(30)28-12-9-26-10-13-28)27-16-29(24(22)32)15-19(31)17-7-6-8-18(14-17)34-2/h6-8,14,16,26H,9-13,15H2,1-3H3
InChIKeyMLTBPFQTIMNFMB-UHFFFAOYSA-N
XLogP1.31
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 23633414) is methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is CC#CCn1c(N2CCNCC2)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.
What is the InChIKey of methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is MLTBPFQTIMNFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-4-5-11-30-22-21(20(25(33)35-3)23(30)28-12-9-26-10-13-28)27-16-29(24(22)32)15-19(31)17-7-6-8-18(14-17)34-2/h6-8,14,16,26H,9-13,15H2,1-3H3.
What are the key properties of methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?
methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 23633414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).