tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate

C24H36N8O5 — CID 135529381

About tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate (PubChem CID 135529381) has the molecular formula C24H36N8O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate
• PubChem CID: 135529381
• Molecular Formula: C24H36N8O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.28
• IUPAC Name: tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate
• SMILES: CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)CCCNC(=O)OC(C)(C)C)nn3C)nc2n(CCC)c1=O
• InChI: InChI=1S/C24H36N8O5/c1-7-12-31-20-18(21(34)32(13-8-2)23(31)36)27-19(28-20)15-14-16(29-30(15)6)26-17(33)10-9-11-25-22(35)37-24(3,4)5/h14H,7-13H2,1-6H3,(H,25,35)(H,27,28)(H,26,29,33)
• InChIKey: JPZIWZQIYGHXLH-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 157.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate (CID 135529381) is tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate is CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)CCCNC(=O)OC(C)(C)C)nn3C)nc2n(CCC)c1=O.

What is the InChIKey of tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate?

The InChIKey is JPZIWZQIYGHXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O5/c1-7-12-31-20-18(21(34)32(13-8-2)23(31)36)27-19(28-20)15-14-16(29-30(15)6)26-17(33)10-9-11-25-22(35)37-24(3,4)5/h14H,7-13H2,1-6H3,(H,25,35)(H,27,28)(H,26,29,33).

What are the key properties of tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate?

tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 516.60 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 135529381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).