6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C24H29N7O4 — CID 58023010

About 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 58023010) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• PubChem CID: 58023010
• Molecular Formula: C24H29N7O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.23
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)O)c2c1c(=O)n(Cc1nc(C)cc(C)n1)c(=O)n2C
• InChI: InChI=1S/C24H29N7O4/c1-5-6-10-30-20-19(18(23(33)34)21(30)29-9-7-8-16(25)12-29)28(4)24(35)31(22(20)32)13-17-26-14(2)11-15(3)27-17/h11,16H,7-10,12-13,25H2,1-4H3,(H,33,34)/t16-/m1/s1
• InChIKey: WQAFSQFDRQQEAM-MRXNPFEDSA-N
• XLogP: 0.61
• TPSA: 141.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
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]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 58023010) is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

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

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid is CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)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]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

The InChIKey is WQAFSQFDRQQEAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-5-6-10-30-20-19(18(23(33)34)21(30)29-9-7-8-16(25)12-29)28(4)24(35)31(22(20)32)13-17-26-14(2)11-15(3)27-17/h11,16H,7-10,12-13,25H2,1-4H3,(H,33,34)/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]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 0.61, 5 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]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 58023010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).