2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine

C21H19N9O3S — CID 45100431

IUPAC2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
SMILESO=[N+]([O-])c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C21H19N9O3S/c31-30(32)15-3-1-2-14-17(15)25-16(24-14)10-22-19-18-20(29(12-23-18)13-4-9-34-11-13)27-21(26-19)28-5-7-33-8-6-28/h1-4,9,11-12H,5-8,10H2,(H,24,25)(H,22,26,27)
InChIKeyFLKHSCQMBSUMSH-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.11
Rot. Bonds6

About 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine

2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine (PubChem CID 45100431) has the molecular formula C21H19N9O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
PubChem CID45100431
Molecular FormulaC21H19N9O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
SMILESO=[N+]([O-])c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C21H19N9O3S/c31-30(32)15-3-1-2-14-17(15)25-16(24-14)10-22-19-18-20(29(12-23-18)13-4-9-34-11-13)27-21(26-19)28-5-7-33-8-6-28/h1-4,9,11-12H,5-8,10H2,(H,24,25)(H,22,26,27)
InChIKeyFLKHSCQMBSUMSH-UHFFFAOYSA-N
XLogP3.11
TPSA139.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine (CID 45100431) is 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine is O=[N+]([O-])c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.
What is the InChIKey of 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine?
The InChIKey is FLKHSCQMBSUMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O3S/c31-30(32)15-3-1-2-14-17(15)25-16(24-14)10-22-19-18-20(29(12-23-18)13-4-9-34-11-13)27-21(26-19)28-5-7-33-8-6-28/h1-4,9,11-12H,5-8,10H2,(H,24,25)(H,22,26,27).
What are the key properties of 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine?
2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine has a molecular weight of 477.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 45100431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).