2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one

C20H22ClN7O3 — CID 24831650

IUPAC2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(NCCCO)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C20H22ClN7O3/c21-12-2-3-14-15(10-12)27(11-23-14)19-25-17(22-6-1-7-29)16-18(26-19)28(20(30)24-16)13-4-8-31-9-5-13/h2-3,10-11,13,29H,1,4-9H2,(H,24,30)(H,22,25,26)
InChIKeyUGMYWXGOKYFWQO-UHFFFAOYSA-N
MW443.90 g/mol
LogP2.26
Rot. Bonds6

About 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one

2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 24831650) has the molecular formula C20H22ClN7O3 and a molecular weight of 443.90 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID24831650
Molecular FormulaC20H22ClN7O3
Molecular Weight443.90 g/mol
Exact Mass443.15
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(NCCCO)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C20H22ClN7O3/c21-12-2-3-14-15(10-12)27(11-23-14)19-25-17(22-6-1-7-29)16-18(26-19)28(20(30)24-16)13-4-8-31-9-5-13/h2-3,10-11,13,29H,1,4-9H2,(H,24,30)(H,22,25,26)
InChIKeyUGMYWXGOKYFWQO-UHFFFAOYSA-N
XLogP2.26
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one (CID 24831650) is 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2c(NCCCO)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is UGMYWXGOKYFWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O3/c21-12-2-3-14-15(10-12)27(11-23-14)19-25-17(22-6-1-7-29)16-18(26-19)28(20(30)24-16)13-4-8-31-9-5-13/h2-3,10-11,13,29H,1,4-9H2,(H,24,30)(H,22,25,26).
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 443.90 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 24831650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).