methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate

C28H31N7O4 — CID 58022956

About methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 58022956) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 58022956
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C(=O)OC)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C28H31N7O4/c1-5-6-14-34-24-23(22(27(37)39-4)25(34)33-13-9-10-18(29)15-33)32(3)28(38)35(26(24)36)16-21-30-17(2)19-11-7-8-12-20(19)31-21/h7-8,11-12,18H,9-10,13-16,29H2,1-4H3/t18-/m1/s1
• InChIKey: XVOUFWMQMMPNRA-GOSISDBHSA-N
• XLogP: 1.54
• TPSA: 130.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	1.54
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 methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 58022956) is methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

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

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

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

The InChIKey is XVOUFWMQMMPNRA-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-5-6-14-34-24-23(22(27(37)39-4)25(34)33-13-9-10-18(29)15-33)32(3)28(38)35(26(24)36)16-21-30-17(2)19-11-7-8-12-20(19)31-21/h7-8,11-12,18H,9-10,13-16,29H2,1-4H3/t18-/m1/s1.

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

methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 58022956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).