2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol

C24H31N9O2 — CID 90898026

IUPAC2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol
SMILESCn1c(CN2CCNCC2)nc2c(N3CCOCC3)nc(-n3c(CCO)nc4ccccc43)nc21
InChIInChI=1S/C24H31N9O2/c1-30-20(16-31-9-7-25-8-10-31)27-21-22(30)28-24(29-23(21)32-11-14-35-15-12-32)33-18-5-3-2-4-17(18)26-19(33)6-13-34/h2-5,25,34H,6-16H2,1H3
InChIKeyPAARUJQSWOIZII-UHFFFAOYSA-N
MW477.57 g/mol
LogP0.48
Rot. Bonds6

About 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol

2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol (PubChem CID 90898026) has the molecular formula C24H31N9O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol
PubChem CID90898026
Molecular FormulaC24H31N9O2
Molecular Weight477.57 g/mol
Exact Mass477.26
IUPAC Name2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol
SMILESCn1c(CN2CCNCC2)nc2c(N3CCOCC3)nc(-n3c(CCO)nc4ccccc43)nc21
InChIInChI=1S/C24H31N9O2/c1-30-20(16-31-9-7-25-8-10-31)27-21-22(30)28-24(29-23(21)32-11-14-35-15-12-32)33-18-5-3-2-4-17(18)26-19(33)6-13-34/h2-5,25,34H,6-16H2,1H3
InChIKeyPAARUJQSWOIZII-UHFFFAOYSA-N
XLogP0.48
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol with MolForge

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Related Compounds

2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605215
[4-methyl-1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]methanol
CID 59605214
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
2-[1-[[2-[2-(hydroxymethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605804
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine
CID 59605901
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
2-[1-[[2-(2-tert-butylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605319
2,6-dimethyl-4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]morpholine
CID 59605739
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-4-ylmethyl)purin-6-yl]morpholine
CID 59605636

Frequently Asked Questions

What is the IUPAC name of 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol?
The IUPAC name of 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol (CID 90898026) is 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol?
The canonical SMILES for 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol is Cn1c(CN2CCNCC2)nc2c(N3CCOCC3)nc(-n3c(CCO)nc4ccccc43)nc21.
What is the InChIKey of 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol?
The InChIKey is PAARUJQSWOIZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O2/c1-30-20(16-31-9-7-25-8-10-31)27-21-22(30)28-24(29-23(21)32-11-14-35-15-12-32)33-18-5-3-2-4-17(18)26-19(33)6-13-34/h2-5,25,34H,6-16H2,1H3.
What are the key properties of 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol?
2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol has a molecular weight of 477.57 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 90898026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).