6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C147H146N38O12 — CID 157266296

About 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 157266296) has the molecular formula C147H146N38O12 and a molecular weight of 2637.04 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 157266296
• Molecular Formula: C147H146N38O12
• Molecular Weight: 2637.04 g/mol
• Exact Mass: 2635.20
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2ncn(CC(=O)c3ccccc3)c(=O)c21.CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1
• InChI: InChI=1S/C26H25N7O.C25H23N7O.C25H28N6O3.C24H24N6O3.C24H24N6O2.C23H22N6O2/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-7-19(28)16-31)30-17-32(26(24)34)15-18-10-11-29-22-9-5-4-8-20(18)22;1-2-3-12-32-23-22(20(15-26)24(32)30-13-10-27-11-14-30)29-17-31(25(23)33)16-18-8-9-28-21-7-5-4-6-19(18)21;1-17(2)7-10-31-23-22(20(14-26)24(31)29-11-8-27-9-12-29)28-16-30(25(23)33)15-21(32)18-5-4-6-19(13-18)34-3;1-3-4-10-30-22-21(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;1-2-3-12-30-22-21(19(13-25)23(30)28-11-7-10-18(26)14-28)27-16-29(24(22)32)15-20(31)17-8-5-4-6-9-17;1-2-3-11-29-21-20(18(14-24)22(29)27-12-9-25-10-13-27)26-16-28(23(21)31)15-19(30)17-7-5-4-6-8-17/h4-5,8-11,17,19H,6-7,12-13,15-16,28H2,1H3;4-9,17,27H,10-14,16H2,1H3;4-7,13,16,27H,8-12,15H2,1-3H3;5-7,13,16,26H,8-12,15H2,1-2H3;4-6,8-9,16,18H,7,10-12,14-15,26H2,1H3;4-8,16,25H,9-13,15H2,1H3/t19-;;;;18-;/m1...1./s1
• InChIKey: AYAOZUODBILKQR-BNYPBOCZSA-N
• XLogP: 11.74
• TPSA: 613.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 31
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2637.04
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'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]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 157266296) is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2ncn(CC(=O)c3ccccc3)c(=O)c21.CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is AYAOZUODBILKQR-BNYPBOCZSA-N. The full InChI is InChI=1S/C26H25N7O.C25H23N7O.C25H28N6O3.C24H24N6O3.C24H24N6O2.C23H22N6O2/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-7-19(28)16-31)30-17-32(26(24)34)15-18-10-11-29-22-9-5-4-8-20(18)22;1-2-3-12-32-23-22(20(15-26)24(32)30-13-10-27-11-14-30)29-17-31(25(23)33)16-18-8-9-28-21-7-5-4-6-19(18)21;1-17(2)7-10-31-23-22(20(14-26)24(31)29-11-8-27-9-12-29)28-16-30(25(23)33)15-21(32)18-5-4-6-19(13-18)34-3;1-3-4-10-30-22-21(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;1-2-3-12-30-22-21(19(13-25)23(30)28-11-7-10-18(26)14-28)27-16-29(24(22)32)15-20(31)17-8-5-4-6-9-17;1-2-3-11-29-21-20(18(14-24)22(29)27-12-9-25-10-13-27)26-16-28(23(21)31)15-19(30)17-7-5-4-6-8-17/h4-5,8-11,17,19H,6-7,12-13,15-16,28H2,1H3;4-9,17,27H,10-14,16H2,1H3;4-7,13,16,27H,8-12,15H2,1-3H3;5-7,13,16,26H,8-12,15H2,1-2H3;4-6,8-9,16,18H,7,10-12,14-15,26H2,1H3;4-8,16,25H,9-13,15H2,1H3/t19-;;;;18-;/m1...1./s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2637.04 g/mol, XLogP of 11.74, 31 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[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;5-but-2-ynyl-4-oxo-3-phenacyl-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-but-2-ynyl-4-oxo-6-piperazin-1-yl-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 157266296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).