methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine

C50H55ClN10O10 — CID 161149062

About methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine

methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine (PubChem CID 161149062) has the molecular formula C50H55ClN10O10 and a molecular weight of 991.50 g/mol. Its IUPAC name is methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine.

Molecular Properties

• Compound Name: methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine
• PubChem CID: 161149062
• Molecular Formula: C50H55ClN10O10
• Molecular Weight: 991.50 g/mol
• Exact Mass: 990.38
• IUPAC Name: methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine
• SMILES: C1CNCCN1.CC#CCn1c(Cl)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
• InChI: InChI=1S/C25H27N5O5.C21H18ClN3O5.C4H10N2/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;1-4-5-9-25-18-17(16(19(25)22)21(28)30-3)23-12-24(20(18)27)11-15(26)13-7-6-8-14(10-13)29-2;1-2-6-4-3-5-1/h6-8,14,16,26H,9-13,15H2,1-3H3;6-8,10,12H,9,11H2,1-3H3;5-6H,1-4H2
• InChIKey: UOKVFUWADVNDPR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 224.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine?

The IUPAC name of methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine (CID 161149062) is methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine.

What is the SMILES notation for methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine?

The canonical SMILES for methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine is C1CNCCN1.CC#CCn1c(Cl)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.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-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine?

The InChIKey is UOKVFUWADVNDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5.C21H18ClN3O5.C4H10N2/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;1-4-5-9-25-18-17(16(19(25)22)21(28)30-3)23-12-24(20(18)27)11-15(26)13-7-6-8-14(10-13)29-2;1-2-6-4-3-5-1/h6-8,14,16,26H,9-13,15H2,1-3H3;6-8,10,12H,9,11H2,1-3H3;5-6H,1-4H2.

What are the key properties of methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine?

methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine has a molecular weight of 991.50 g/mol, XLogP of 3.04, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[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;piperazine is sourced from PubChem (CID 161149062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).