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

C24H30N8O3 — CID 58023015

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

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 58023015) has the molecular formula C24H30N8O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 58023015
• Molecular Formula: C24H30N8O3
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.24
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)NC)c2c1c(=O)n(Cc1nccc(C)n1)c(=O)n2C
• InChI: InChI=1S/C24H30N8O3/c1-5-6-12-31-20-19(18(21(33)26-3)22(31)30-11-7-8-16(25)13-30)29(4)24(35)32(23(20)34)14-17-27-10-9-15(2)28-17/h9-10,16H,7-8,11-14,25H2,1-4H3,(H,26,33)/t16-/m1/s1
• InChIKey: YKXJPNDZESIVQB-MRXNPFEDSA-N
• XLogP: -0.04
• TPSA: 133.07 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	478.56
LogP ≤ 5	-0.04
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-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 58023015) is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-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-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide is CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)NC)c2c1c(=O)n(Cc1nccc(C)n1)c(=O)n2C.

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

The InChIKey is YKXJPNDZESIVQB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N8O3/c1-5-6-12-31-20-19(18(21(33)26-3)22(31)30-11-7-8-16(25)13-30)29(4)24(35)32(23(20)34)14-17-27-10-9-15(2)28-17/h9-10,16H,7-8,11-14,25H2,1-4H3,(H,26,33)/t16-/m1/s1.

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

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 478.56 g/mol, XLogP of -0.04, 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-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 58023015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).