6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C127H141N31O15S — CID 157264039

About 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 157264039) has the molecular formula C127H141N31O15S and a molecular weight of 2373.79 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 157264039
• Molecular Formula: C127H141N31O15S
• Molecular Weight: 2373.79 g/mol
• Exact Mass: 2372.09
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC(N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CC4CC4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CC4CCC4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4cscn4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1
• InChI: InChI=1S/2C26H30N6O3.C25H25N7O3S.2C25H28N6O3/c1-35-20-9-3-7-18(11-20)22(33)15-31-16-29-23-21(12-27)25(30-10-4-8-19(28)14-30)32(24(23)26(31)34)13-17-5-2-6-17;1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3;1-35-19-6-2-4-16(8-19)21(33)12-31-14-28-22-20(9-26)24(30-7-3-5-17(27)10-30)32(23(22)25(31)34)11-18-13-36-15-29-18;1-34-19-6-2-4-17(10-19)21(32)14-30-15-28-22-20(11-26)24(29-9-3-5-18(27)13-29)31(12-16-7-8-16)23(22)25(30)33;1-16(2)7-10-31-23-22(20(12-26)24(31)29-9-8-18(27)13-29)28-15-30(25(23)33)14-21(32)17-5-4-6-19(11-17)34-3/h3,7,9,11,16-17,19H,2,4-6,8,10,13-15,28H2,1H3;4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3;2,4,6,8,13-15,17H,3,5,7,10-12,27H2,1H3;2,4,6,10,15-16,18H,3,5,7-9,12-14,27H2,1H3;4-7,11,15,18H,8-10,13-14,27H2,1-3H3/t2*19-;17-;18-;/m1011./s1
• InChIKey: AXUGBJWLJHTTHW-LHVVHOKESA-N
• XLogP: 12.70
• TPSA: 608.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 47
• Rotatable Bonds: 35
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2373.79
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 157264039) is 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC(N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CC4CC4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CC4CCC4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4cscn4)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3c(C#N)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]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is AXUGBJWLJHTTHW-LHVVHOKESA-N. The full InChI is InChI=1S/2C26H30N6O3.C25H25N7O3S.2C25H28N6O3/c1-35-20-9-3-7-18(11-20)22(33)15-31-16-29-23-21(12-27)25(30-10-4-8-19(28)14-30)32(24(23)26(31)34)13-17-5-2-6-17;1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3;1-35-19-6-2-4-16(8-19)21(33)12-31-14-28-22-20(9-26)24(30-7-3-5-17(27)10-30)32(23(22)25(31)34)11-18-13-36-15-29-18;1-34-19-6-2-4-17(10-19)21(32)14-30-15-28-22-20(11-26)24(29-9-3-5-18(27)13-29)31(12-16-7-8-16)23(22)25(30)33;1-16(2)7-10-31-23-22(20(12-26)24(31)29-9-8-18(27)13-29)28-15-30(25(23)33)14-21(32)17-5-4-6-19(11-17)34-3/h3,7,9,11,16-17,19H,2,4-6,8,10,13-15,28H2,1H3;4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3;2,4,6,8,13-15,17H,3,5,7,10-12,27H2,1H3;2,4,6,10,15-16,18H,3,5,7-9,12-14,27H2,1H3;4-7,11,15,18H,8-10,13-14,27H2,1-3H3/t2*19-;17-;18-;/m1011./s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2373.79 g/mol, XLogP of 12.70, 35 rotatable bonds, 5 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclobutylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-(cyclopropylmethyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(3-aminopyrrolidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 157264039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).