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

C28H32N8O3 — CID 58022952

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

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 58022952) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 58022952
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-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(Cc1ccc3ncccc3n1)c(=O)n2C
• InChI: InChI=1S/C28H32N8O3/c1-5-6-15-35-24-23(22(26(37)32(2)3)25(35)34-14-8-9-18(29)16-34)33(4)28(39)36(27(24)38)17-19-11-12-20-21(31-19)10-7-13-30-20/h7,10-13,18H,8-9,14-17,29H2,1-4H3/t18-/m1/s1
• InChIKey: GRTXYTWWAVEKIG-GOSISDBHSA-N
• XLogP: 1.15
• TPSA: 124.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	1.15
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-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 58022952) is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-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,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-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(Cc1ccc3ncccc3n1)c(=O)n2C.

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

The InChIKey is GRTXYTWWAVEKIG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-5-6-15-35-24-23(22(26(37)32(2)3)25(35)34-14-8-9-18(29)16-34)33(4)28(39)36(27(24)38)17-19-11-12-20-21(31-19)10-7-13-30-20/h7,10-13,18H,8-9,14-17,29H2,1-4H3/t18-/m1/s1.

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

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 1.15, 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-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 58022952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).