6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione

C31H36N8O4 — CID 58022928

About 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 58022928) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 58022928
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)N2CCOCC2)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C31H36N8O4/c1-4-5-13-38-27-26(25(29(40)36-14-16-43-17-15-36)28(38)37-12-8-9-21(32)18-37)35(3)31(42)39(30(27)41)19-24-33-20(2)22-10-6-7-11-23(22)34-24/h6-7,10-11,21H,8-9,12-19,32H2,1-3H3/t21-/m1/s1
• InChIKey: ALOQVITUXNBQPQ-OAQYLSRUSA-N
• XLogP: 1.22
• TPSA: 133.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 58022928) is 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione is CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)N2CCOCC2)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.

What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is ALOQVITUXNBQPQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-4-5-13-38-27-26(25(29(40)36-14-16-43-17-15-36)28(38)37-12-8-9-21(32)18-37)35(3)31(42)39(30(27)41)19-24-33-20(2)22-10-6-7-11-23(22)34-24/h6-7,10-11,21H,8-9,12-19,32H2,1-3H3/t21-/m1/s1.

What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 584.68 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58022928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).