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

C20H23N9O3 — CID 45100456

IUPAC2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3nc4c([N+](=O)[O-])cccc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C20H23N9O3/c1-12(2)28-11-22-17-18(25-20(26-19(17)28)27-6-8-32-9-7-27)21-10-15-23-13-4-3-5-14(29(30)31)16(13)24-15/h3-5,11-12H,6-10H2,1-2H3,(H,23,24)(H,21,25,26)
InChIKeyODQOYNSURBTFAE-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.64
Rot. Bonds6

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

2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 45100456) has the molecular formula C20H23N9O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID45100456
Molecular FormulaC20H23N9O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3nc4c([N+](=O)[O-])cccc4[nH]3)nc(N3CCOCC3)nc21
InChIInChI=1S/C20H23N9O3/c1-12(2)28-11-22-17-18(25-20(26-19(17)28)27-6-8-32-9-7-27)21-10-15-23-13-4-3-5-14(29(30)31)16(13)24-15/h3-5,11-12H,6-10H2,1-2H3,(H,23,24)(H,21,25,26)
InChIKeyODQOYNSURBTFAE-UHFFFAOYSA-N
XLogP2.64
TPSA139.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.64
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 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine (CID 45100456) is 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3nc4c([N+](=O)[O-])cccc4[nH]3)nc(N3CCOCC3)nc21.
What is the InChIKey of 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is ODQOYNSURBTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O3/c1-12(2)28-11-22-17-18(25-20(26-19(17)28)27-6-8-32-9-7-27)21-10-15-23-13-4-3-5-14(29(30)31)16(13)24-15/h3-5,11-12H,6-10H2,1-2H3,(H,23,24)(H,21,25,26).
What are the key properties of 2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine?
2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 437.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-propan-2-ylpurin-6-amine is sourced from PubChem (CID 45100456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).