7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

C35H36N8O4 — CID 134312199

About 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (PubChem CID 134312199) has the molecular formula C35H36N8O4 and a molecular weight of 632.73 g/mol. Its IUPAC name is 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• PubChem CID: 134312199
• Molecular Formula: C35H36N8O4
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.29
• IUPAC Name: 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• SMILES: CC#CCn1c(N2CCCC(N3C(=O)C(/C=C\C)=C(/C=C\C)C3=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C35H36N8O4/c1-6-9-19-41-29-30(39(5)35(47)42(33(29)46)21-28-36-22(4)24-16-10-11-17-27(24)37-28)38-34(41)40-18-12-15-23(20-40)43-31(44)25(13-7-2)26(14-8-3)32(43)45/h7-8,10-11,13-14,16-17,23H,12,15,18-21H2,1-5H3/b13-7-,14-8-
• InChIKey: LXWYGANWOAYMMQ-PVRNWPCDSA-N
• XLogP: 3.01
• TPSA: 128.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The IUPAC name of 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (CID 134312199) is 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The canonical SMILES for 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is CC#CCn1c(N2CCCC(N3C(=O)C(/C=C\C)=C(/C=C\C)C3=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.

What is the InChIKey of 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The InChIKey is LXWYGANWOAYMMQ-PVRNWPCDSA-N. The full InChI is InChI=1S/C35H36N8O4/c1-6-9-19-41-29-30(39(5)35(47)42(33(29)46)21-28-36-22(4)24-16-10-11-17-27(24)37-28)38-34(41)40-18-12-15-23(20-40)43-31(44)25(13-7-2)26(14-8-3)32(43)45/h7-8,10-11,13-14,16-17,23H,12,15,18-21H2,1-5H3/b13-7-,14-8-.

What are the key properties of 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione has a molecular weight of 632.73 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 134312199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).