6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30N8O3 — CID 58023011

About 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 58023011) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 58023011
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)N(C)C)c2c1c(=O)n(Cc1ncccc1C#N)c(=O)n2C
• InChI: InChI=1S/C26H30N8O3/c1-5-6-13-33-22-21(20(24(35)30(2)3)23(33)32-12-8-10-18(28)15-32)31(4)26(37)34(25(22)36)16-19-17(14-27)9-7-11-29-19/h7,9,11,18H,8,10,12-13,15-16,28H2,1-4H3/t18-/m1/s1
• InChIKey: QORKFDWAVUGOBY-GOSISDBHSA-N
• XLogP: 0.47
• TPSA: 135.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 58023011) is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide is CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)N(C)C)c2c1c(=O)n(Cc1ncccc1C#N)c(=O)n2C.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is QORKFDWAVUGOBY-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-5-6-13-33-22-21(20(24(35)30(2)3)23(33)32-12-8-10-18(28)15-32)31(4)26(37)34(25(22)36)16-19-17(14-27)9-7-11-29-19/h7,9,11,18H,8,10,12-13,15-16,28H2,1-4H3/t18-/m1/s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 58023011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).