6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate

C128H150N26O22 — CID 157080971

About 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate

6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 157080971) has the molecular formula C128H150N26O22 and a molecular weight of 2404.77 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 157080971
• Molecular Formula: C128H150N26O22
• Molecular Weight: 2404.77 g/mol
• Exact Mass: 2403.14
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)cc2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.COC(=O)c1c(N2CCC[C@@H](N)C2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.COC(=O)c1c(N2CCNCC2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.COc1cccc(C(=O)Cn2cnc3c(C(N)=O)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1
• InChI: InChI=1S/C27H33N5O5.C26H32N6O4.C26H31N5O5.C26H29N5O5.C23H25N5O3/c1-17(2)10-12-32-24-23(22(27(35)37-4)25(32)30-11-6-8-19(28)14-30)29-16-31(26(24)34)15-21(33)18-7-5-9-20(13-18)36-3;1-16(2)9-11-32-23-22(21(24(28)34)25(32)30-10-5-7-18(27)13-30)29-15-31(26(23)35)14-20(33)17-6-4-8-19(12-17)36-3;1-17(2)8-11-31-23-22(21(26(34)36-4)24(31)29-12-9-27-10-13-29)28-16-30(25(23)33)15-20(32)18-6-5-7-19(14-18)35-3;1-4-5-12-31-23-22(21(26(34)36-3)24(31)29-11-7-9-18(27)14-29)28-16-30(25(23)33)15-20(32)17-8-6-10-19(13-17)35-2;1-3-4-10-28-21(26-11-8-24-9-12-26)14-19-22(28)23(30)27(16-25-19)15-20(29)17-6-5-7-18(13-17)31-2/h5,7,9-10,13,16,19H,6,8,11-12,14-15,28H2,1-4H3;4,6,8-9,12,15,18H,5,7,10-11,13-14,27H2,1-3H3,(H2,28,34);5-8,14,16,27H,9-13,15H2,1-4H3;6,8,10,13,16,18H,7,9,11-12,14-15,27H2,1-3H3;5-7,13-14,16,24H,8-12,15H2,1-2H3/t19-;18-;;18-;/m11.1./s1
• InChIKey: ADNNVDUGTPXEBT-DFUJYIFZSA-N
• XLogP: 10.45
• TPSA: 570.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 47
• Rotatable Bonds: 37
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.77
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 157080971) is 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)OC)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)cc2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.COC(=O)c1c(N2CCC[C@@H](N)C2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.COC(=O)c1c(N2CCNCC2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.COc1cccc(C(=O)Cn2cnc3c(C(N)=O)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is ADNNVDUGTPXEBT-DFUJYIFZSA-N. The full InChI is InChI=1S/C27H33N5O5.C26H32N6O4.C26H31N5O5.C26H29N5O5.C23H25N5O3/c1-17(2)10-12-32-24-23(22(27(35)37-4)25(32)30-11-6-8-19(28)14-30)29-16-31(26(24)34)15-21(33)18-7-5-9-20(13-18)36-3;1-16(2)9-11-32-23-22(21(24(28)34)25(32)30-10-5-7-18(27)13-30)29-15-31(26(23)35)14-20(33)17-6-4-8-19(12-17)36-3;1-17(2)8-11-31-23-22(21(26(34)36-4)24(31)29-12-9-27-10-13-29)28-16-30(25(23)33)15-20(32)18-6-5-7-19(14-18)35-3;1-4-5-12-31-23-22(21(26(34)36-3)24(31)29-11-7-9-18(27)14-29)28-16-30(25(23)33)15-20(32)17-8-6-10-19(13-17)35-2;1-3-4-10-28-21(26-11-8-24-9-12-26)14-19-22(28)23(30)27(16-25-19)15-20(29)17-6-5-7-18(13-17)31-2/h5,7,9-10,13,16,19H,6,8,11-12,14-15,28H2,1-4H3;4,6,8-9,12,15,18H,5,7,10-11,13-14,27H2,1-3H3,(H2,28,34);5-8,14,16,27H,9-13,15H2,1-4H3;6,8,10,13,16,18H,7,9,11-12,14-15,27H2,1-3H3;5-7,13-14,16,24H,8-12,15H2,1-2H3/t19-;18-;;18-;/m11.1./s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate?

6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 2404.77 g/mol, XLogP of 10.45, 37 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one;methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 157080971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).