6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H34N6O4 — CID 23633484

About 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide

6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 23633484) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 23633484
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CNC(=O)c1c(N2CCC[C@@H](N)C2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12
• InChI: InChI=1S/C27H34N6O4/c1-17(2)10-12-33-24-23(22(25(35)29-3)26(33)31-11-6-8-19(28)14-31)30-16-32(27(24)36)15-21(34)18-7-5-9-20(13-18)37-4/h5,7,9-10,13,16,19H,6,8,11-12,14-15,28H2,1-4H3,(H,29,35)/t19-/m1/s1
• InChIKey: KQRVKPQKHSRMFR-LJQANCHMSA-N
• XLogP: 2.34
• TPSA: 124.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 23633484) is 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide is CNC(=O)c1c(N2CCC[C@@H](N)C2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is KQRVKPQKHSRMFR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17(2)10-12-33-24-23(22(25(35)29-3)26(33)31-11-6-8-19(28)14-31)30-16-32(27(24)36)15-21(34)18-7-5-9-20(13-18)37-4/h5,7,9-10,13,16,19H,6,8,11-12,14-15,28H2,1-4H3,(H,29,35)/t19-/m1/s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 23633484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).