[1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride

C22H28ClN7O — CID 71118621

IUPAC[1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride
SMILESCCCCn1cnc2cc(-c3nc(N4CCC(CO)CC4)nc4nc[nH]c34)ccc21.Cl
InChIInChI=1S/C22H27N7O.ClH/c1-2-3-8-29-14-25-17-11-16(4-5-18(17)29)19-20-21(24-13-23-20)27-22(26-19)28-9-6-15(12-30)7-10-28;/h4-5,11,13-15,30H,2-3,6-10,12H2,1H3,(H,23,24,26,27);1H
InChIKeyNRZNTAPUWKZIQE-UHFFFAOYSA-N
MW441.97 g/mol
LogP3.80
Rot. Bonds6

About [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride

[1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride (PubChem CID 71118621) has the molecular formula C22H28ClN7O and a molecular weight of 441.97 g/mol. Its IUPAC name is [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride
PubChem CID71118621
Molecular FormulaC22H28ClN7O
Molecular Weight441.97 g/mol
Exact Mass441.20
IUPAC Name[1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride
SMILESCCCCn1cnc2cc(-c3nc(N4CCC(CO)CC4)nc4nc[nH]c34)ccc21.Cl
InChIInChI=1S/C22H27N7O.ClH/c1-2-3-8-29-14-25-17-11-16(4-5-18(17)29)19-20-21(24-13-23-20)27-22(26-19)28-9-6-15(12-30)7-10-28;/h4-5,11,13-15,30H,2-3,6-10,12H2,1H3,(H,23,24,26,27);1H
InChIKeyNRZNTAPUWKZIQE-UHFFFAOYSA-N
XLogP3.80
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

PF-4708671
CID 51371303
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexanecarbonitrile
CID 58394837
(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)acetonitrile
CID 58395078
3-(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)propanenitrile
CID 58395283
(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
CID 131953498
(1R)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol
CID 58394866
C2-substituted purine deriv. 4
CID 6538956

Frequently Asked Questions

What is the IUPAC name of [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The IUPAC name of [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride (CID 71118621) is [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride.
What is the SMILES notation for [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The canonical SMILES for [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride is CCCCn1cnc2cc(-c3nc(N4CCC(CO)CC4)nc4nc[nH]c34)ccc21.Cl.
What is the InChIKey of [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The InChIKey is NRZNTAPUWKZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O.ClH/c1-2-3-8-29-14-25-17-11-16(4-5-18(17)29)19-20-21(24-13-23-20)27-22(26-19)28-9-6-15(12-30)7-10-28;/h4-5,11,13-15,30H,2-3,6-10,12H2,1H3,(H,23,24,26,27);1H.
What are the key properties of [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride?
[1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride has a molecular weight of 441.97 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(1-butylbenzimidazol-5-yl)-7H-purin-2-yl]piperidin-4-yl]methanol;hydrochloride is sourced from PubChem (CID 71118621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).