2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide

C22H29N7O3S — CID 71116633

IUPAC2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide
SMILESNc1ncc(-c2ccc3nc(N)n(CCCN4CCOCC4)c3c2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C22H29N7O3S/c23-21-20(33(30,31)27-17-3-4-17)13-16(14-25-21)15-2-5-18-19(12-15)29(22(24)26-18)7-1-6-28-8-10-32-11-9-28/h2,5,12-14,17,27H,1,3-4,6-11H2,(H2,23,25)(H2,24,26)
InChIKeyOOTWJIKXEAJLIE-UHFFFAOYSA-N
MW471.59 g/mol
LogP1.43
Rot. Bonds8

About 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide

2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide (PubChem CID 71116633) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide
PubChem CID71116633
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide
SMILESNc1ncc(-c2ccc3nc(N)n(CCCN4CCOCC4)c3c2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C22H29N7O3S/c23-21-20(33(30,31)27-17-3-4-17)13-16(14-25-21)15-2-5-18-19(12-15)29(22(24)26-18)7-1-6-28-8-10-32-11-9-28/h2,5,12-14,17,27H,1,3-4,6-11H2,(H2,23,25)(H2,24,26)
InChIKeyOOTWJIKXEAJLIE-UHFFFAOYSA-N
XLogP1.43
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide?
The IUPAC name of 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide (CID 71116633) is 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide?
The canonical SMILES for 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide is Nc1ncc(-c2ccc3nc(N)n(CCCN4CCOCC4)c3c2)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide?
The InChIKey is OOTWJIKXEAJLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c23-21-20(33(30,31)27-17-3-4-17)13-16(14-25-21)15-2-5-18-19(12-15)29(22(24)26-18)7-1-6-28-8-10-32-11-9-28/h2,5,12-14,17,27H,1,3-4,6-11H2,(H2,23,25)(H2,24,26).
What are the key properties of 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide?
2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide has a molecular weight of 471.59 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-N-cyclopropylpyridine-3-sulfonamide is sourced from PubChem (CID 71116633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).