4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide

C28H31N9O4 — CID 23741940

IUPAC4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(NCC3CCCO3)c3ncn(Cc4ccccc4)c3n2)CC1
InChIInChI=1S/C28H31N9O4/c38-28(31-21-8-10-22(11-9-21)37(39)40)35-14-12-34(13-15-35)27-32-25(29-17-23-7-4-16-41-23)24-26(33-27)36(19-30-24)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,19,23H,4,7,12-18H2,(H,31,38)(H,29,32,33)
InChIKeyRWKYJMRZNAQLIG-UHFFFAOYSA-N
MW557.62 g/mol
LogP3.73
Rot. Bonds8

About 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide

4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 23741940) has the molecular formula C28H31N9O4 and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID23741940
Molecular FormulaC28H31N9O4
Molecular Weight557.62 g/mol
Exact Mass557.25
IUPAC Name4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(NCC3CCCO3)c3ncn(Cc4ccccc4)c3n2)CC1
InChIInChI=1S/C28H31N9O4/c38-28(31-21-8-10-22(11-9-21)37(39)40)35-14-12-34(13-15-35)27-32-25(29-17-23-7-4-16-41-23)24-26(33-27)36(19-30-24)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,19,23H,4,7,12-18H2,(H,31,38)(H,29,32,33)
InChIKeyRWKYJMRZNAQLIG-UHFFFAOYSA-N
XLogP3.73
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 23741940) is 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(NCC3CCCO3)c3ncn(Cc4ccccc4)c3n2)CC1.
What is the InChIKey of 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is RWKYJMRZNAQLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O4/c38-28(31-21-8-10-22(11-9-21)37(39)40)35-14-12-34(13-15-35)27-32-25(29-17-23-7-4-16-41-23)24-26(33-27)36(19-30-24)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,19,23H,4,7,12-18H2,(H,31,38)(H,29,32,33).
What are the key properties of 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 23741940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).