N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine

C21H26N8O — CID 155814812

IUPACN-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine
SMILESCCCCn1c(C)nc2ccc(Nc3nc(N4CCOCC4)nc4nc[nH]c34)cc21
InChIInChI=1S/C21H26N8O/c1-3-4-7-29-14(2)24-16-6-5-15(12-17(16)29)25-20-18-19(23-13-22-18)26-21(27-20)28-8-10-30-11-9-28/h5-6,12-13H,3-4,7-11H2,1-2H3,(H2,22,23,25,26,27)
InChIKeyDZTFSSSSPVPOBS-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.39
Rot. Bonds6

About N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine

N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine (PubChem CID 155814812) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine.

Molecular Properties

Compound NameN-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine
PubChem CID155814812
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC NameN-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine
SMILESCCCCn1c(C)nc2ccc(Nc3nc(N4CCOCC4)nc4nc[nH]c34)cc21
InChIInChI=1S/C21H26N8O/c1-3-4-7-29-14(2)24-16-6-5-15(12-17(16)29)25-20-18-19(23-13-22-18)26-21(27-20)28-8-10-30-11-9-28/h5-6,12-13H,3-4,7-11H2,1-2H3,(H2,22,23,25,26,27)
InChIKeyDZTFSSSSPVPOBS-UHFFFAOYSA-N
XLogP3.39
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine?
The IUPAC name of N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine (CID 155814812) is N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine.
What is the SMILES notation for N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine?
The canonical SMILES for N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine is CCCCn1c(C)nc2ccc(Nc3nc(N4CCOCC4)nc4nc[nH]c34)cc21.
What is the InChIKey of N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine?
The InChIKey is DZTFSSSSPVPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-3-4-7-29-14(2)24-16-6-5-15(12-17(16)29)25-20-18-19(23-13-22-18)26-21(27-20)28-8-10-30-11-9-28/h5-6,12-13H,3-4,7-11H2,1-2H3,(H2,22,23,25,26,27).
What are the key properties of N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine?
N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine has a molecular weight of 406.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-2-methylbenzimidazol-5-yl)-2-morpholin-4-yl-7H-purin-6-amine is sourced from PubChem (CID 155814812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).