1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol

C25H31N7O3 — CID 78030781

IUPAC1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCCn1cnc2cc(-c3nc(N4CCC(CO)C(O)C4)nc4c3ncn4C3CCCCO3)ccc21
InChIInChI=1S/C25H31N7O3/c1-2-30-14-26-18-11-16(6-7-19(18)30)22-23-24(32(15-27-23)21-5-3-4-10-35-21)29-25(28-22)31-9-8-17(13-33)20(34)12-31/h6-7,11,14-15,17,20-21,33-34H,2-5,8-10,12-13H2,1H3
InChIKeyJHDUGDYSBMXPOZ-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.74
Rot. Bonds5

About 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol

1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 78030781) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID78030781
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCCn1cnc2cc(-c3nc(N4CCC(CO)C(O)C4)nc4c3ncn4C3CCCCO3)ccc21
InChIInChI=1S/C25H31N7O3/c1-2-30-14-26-18-11-16(6-7-19(18)30)22-23-24(32(15-27-23)21-5-3-4-10-35-21)29-25(28-22)31-9-8-17(13-33)20(34)12-31/h6-7,11,14-15,17,20-21,33-34H,2-5,8-10,12-13H2,1H3
InChIKeyJHDUGDYSBMXPOZ-UHFFFAOYSA-N
XLogP2.74
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol with MolForge

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Related Compounds

(3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol
CID 71119121
(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
CID 71135676
[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-2-yl]methanol
CID 71119321
tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
CID 71117560
4-(hydroxymethyl)-1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]-N-methylpiperidine-4-carboxamide
CID 71140553
tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate
CID 71135850
2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine
CID 11610730
(3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol
CID 118338197
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine
CID 101135603
(3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
CID 71118540
2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine
CID 123344045

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol (CID 78030781) is 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol is CCn1cnc2cc(-c3nc(N4CCC(CO)C(O)C4)nc4c3ncn4C3CCCCO3)ccc21.
What is the InChIKey of 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is JHDUGDYSBMXPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-2-30-14-26-18-11-16(6-7-19(18)30)22-23-24(32(15-27-23)21-5-3-4-10-35-21)29-25(28-22)31-9-8-17(13-33)20(34)12-31/h6-7,11,14-15,17,20-21,33-34H,2-5,8-10,12-13H2,1H3.
What are the key properties of 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 477.57 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-ethylbenzimidazol-5-yl)-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 78030781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).