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

C26H32N6O4 — CID 23633483

About 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 23633483) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 23633483
• Molecular Formula: C26H32N6O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.25
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C(N)=O)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1
• InChI: InChI=1S/C26H32N6O4/c1-16(2)9-11-32-23-22(21(24(28)34)25(32)30-10-5-7-18(27)13-30)29-15-31(26(23)35)14-20(33)17-6-4-8-19(12-17)36-3/h4,6,8-9,12,15,18H,5,7,10-11,13-14,27H2,1-3H3,(H2,28,34)/t18-/m1/s1
• InChIKey: VMYWAYSXPCBMDS-GOSISDBHSA-N
• XLogP: 2.08
• TPSA: 138.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.08
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]-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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 23633483) is 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-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]-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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1cccc(C(=O)Cn2cnc3c(C(N)=O)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1.

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

The InChIKey is VMYWAYSXPCBMDS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-16(2)9-11-32-23-22(21(24(28)34)25(32)30-10-5-7-18(27)13-30)29-15-31(26(23)35)14-20(33)17-6-4-8-19(12-17)36-3/h4,6,8-9,12,15,18H,5,7,10-11,13-14,27H2,1-3H3,(H2,28,34)/t18-/m1/s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 2.08, 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]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 23633483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).