tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate

C28H35N7O4 — CID 69056732

About tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate (PubChem CID 69056732) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate
• PubChem CID: 69056732
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate
• SMILES: CC#CCn1c(N(C)CC(C)(C)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2C
• InChI: InChI=1S/C28H35N7O4/c1-9-10-15-34-21-22(30-24(34)32(7)18-28(5,6)31-25(37)39-27(2,3)4)33(8)26(38)35(23(21)36)17-20-13-11-19(16-29)12-14-20/h11-14H,15,17-18H2,1-8H3,(H,31,37)
• InChIKey: KFCOZQLEZZNAEX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 127.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate (CID 69056732) is tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate is CC#CCn1c(N(C)CC(C)(C)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate?

The InChIKey is KFCOZQLEZZNAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-9-10-15-34-21-22(30-24(34)32(7)18-28(5,6)31-25(37)39-27(2,3)4)33(8)26(38)35(23(21)36)17-20-13-11-19(16-29)12-14-20/h11-14H,15,17-18H2,1-8H3,(H,31,37).

What are the key properties of tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate?

tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate has a molecular weight of 533.63 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]-methylamino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 69056732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).