tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate

C35H38N8O4 — CID 66753264

About tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753264) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753264
• Molecular Formula: C35H38N8O4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.30
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(-c3ccccc3)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C35H38N8O4/c1-6-7-20-42-29-30(39-32(42)41-19-13-16-24(21-41)36-33(45)47-35(2,3)4)40(5)34(46)43(31(29)44)22-27-37-26-18-12-11-17-25(26)28(38-27)23-14-9-8-10-15-23/h8-12,14-15,17-18,24H,13,16,19-22H2,1-5H3,(H,36,45)/t24-/m1/s1
• InChIKey: GEKDBUOOXAPXBX-XMMPIXPASA-N
• XLogP: 4.07
• TPSA: 129.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	4.07
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 tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (CID 66753264) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(-c3ccccc3)c3ccccc3n1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is GEKDBUOOXAPXBX-XMMPIXPASA-N. The full InChI is InChI=1S/C35H38N8O4/c1-6-7-20-42-29-30(39-32(42)41-19-13-16-24(21-41)36-33(45)47-35(2,3)4)40(5)34(46)43(31(29)44)22-27-37-26-18-12-11-17-25(26)28(38-27)23-14-9-8-10-15-23/h8-12,14-15,17-18,24H,13,16,19-22H2,1-5H3,(H,36,45)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 634.74 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).