[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate

C22H18N8O4S — CID 87767741

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(Nc4ncnc5nc[nH]c45)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C22H18N8O4S/c31-21(12-1-2-12)30-22-28-16-8-5-14(9-17(16)29-22)34-35(32,33)15-6-3-13(4-7-15)27-20-18-19(24-10-23-18)25-11-26-20/h3-12H,1-2H2,(H2,28,29,30,31)(H2,23,24,25,26,27)
InChIKeyDDIUFVZGZGUFDW-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.09
Rot. Bonds7

About [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate (PubChem CID 87767741) has the molecular formula C22H18N8O4S and a molecular weight of 490.51 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate
PubChem CID87767741
Molecular FormulaC22H18N8O4S
Molecular Weight490.51 g/mol
Exact Mass490.12
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(Nc4ncnc5nc[nH]c45)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C22H18N8O4S/c31-21(12-1-2-12)30-22-28-16-8-5-14(9-17(16)29-22)34-35(32,33)15-6-3-13(4-7-15)27-20-18-19(24-10-23-18)25-11-26-20/h3-12H,1-2H2,(H2,28,29,30,31)(H2,23,24,25,26,27)
InChIKeyDDIUFVZGZGUFDW-UHFFFAOYSA-N
XLogP3.09
TPSA167.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate (CID 87767741) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(Nc4ncnc5nc[nH]c45)cc3)cc2[nH]1)C1CC1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate?
The InChIKey is DDIUFVZGZGUFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O4S/c31-21(12-1-2-12)30-22-28-16-8-5-14(9-17(16)29-22)34-35(32,33)15-6-3-13(4-7-15)27-20-18-19(24-10-23-18)25-11-26-20/h3-12H,1-2H2,(H2,28,29,30,31)(H2,23,24,25,26,27).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate has a molecular weight of 490.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate is sourced from PubChem (CID 87767741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).