2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C31H44N8O3 — CID 123213882

About 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 123213882) has the molecular formula C31H44N8O3 and a molecular weight of 576.75 g/mol. Its IUPAC name is 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 123213882
• Molecular Formula: C31H44N8O3
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.35
• IUPAC Name: 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• SMILES: CC(C)N(CC1OC(n2cc(N)c3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C31H44N8O3/c1-16(2)38(14-23-26(40)27(41)30(42-23)39-13-20(32)25-28(33)34-15-35-29(25)39)19-10-17(11-19)6-9-24-36-21-8-7-18(31(3,4)5)12-22(21)37-24/h7-8,12-13,15-17,19,23,26-27,30,40-41H,6,9-11,14,32H2,1-5H3,(H,36,37)(H2,33,34,35)
• InChIKey: BIKQBOPCKMWRFX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 164.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 123213882) is 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is CC(C)N(CC1OC(n2cc(N)c3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

What is the InChIKey of 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is BIKQBOPCKMWRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O3/c1-16(2)38(14-23-26(40)27(41)30(42-23)39-13-20(32)25-28(33)34-15-35-29(25)39)19-10-17(11-19)6-9-24-36-21-8-7-18(31(3,4)5)12-22(21)37-24/h7-8,12-13,15-17,19,23,26-27,30,40-41H,6,9-11,14,32H2,1-5H3,(H,36,37)(H2,33,34,35).

What are the key properties of 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 576.75 g/mol, XLogP of 3.51, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 123213882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).