6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

C23H29N7O3 — CID 58022951

About 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 58022951) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 58022951
• Molecular Formula: C23H29N7O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.23
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(O)c2c1c(=O)n(Cc1nc(C)cc(C)n1)c(=O)n2C
• InChI: InChI=1S/C23H29N7O3/c1-5-6-10-29-19-18(20(31)21(29)28-9-7-8-16(24)12-28)27(4)23(33)30(22(19)32)13-17-25-14(2)11-15(3)26-17/h11,16,31H,7-10,12-13,24H2,1-4H3/t16-/m1/s1
• InChIKey: HWNJBSXKHGRDCN-MRXNPFEDSA-N
• XLogP: 0.61
• TPSA: 124.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
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-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 58022951) is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is CC#CCn1c(N2CCC[C@@H](N)C2)c(O)c2c1c(=O)n(Cc1nc(C)cc(C)n1)c(=O)n2C.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is HWNJBSXKHGRDCN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-5-6-10-29-19-18(20(31)21(29)28-9-7-8-16(24)12-28)27(4)23(33)30(22(19)32)13-17-25-14(2)11-15(3)26-17/h11,16,31H,7-10,12-13,24H2,1-4H3/t16-/m1/s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 451.53 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 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-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58022951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).