4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine

C27H35N9O — CID 67492671

IUPAC4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C4CCC4)CC3)n(C)c2n1
InChIInChI=1S/C27H35N9O/c1-19-28-21-8-3-4-9-22(21)36(19)27-30-25-24(26(31-27)35-14-16-37-17-15-35)29-23(32(25)2)18-33-10-12-34(13-11-33)20-6-5-7-20/h3-4,8-9,20H,5-7,10-18H2,1-2H3
InChIKeyWHAOTWBOJJIOLV-UHFFFAOYSA-N
MW501.64 g/mol
LogP2.52
Rot. Bonds5

About 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine

4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine (PubChem CID 67492671) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
PubChem CID67492671
Molecular FormulaC27H35N9O
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Name4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C4CCC4)CC3)n(C)c2n1
InChIInChI=1S/C27H35N9O/c1-19-28-21-8-3-4-9-22(21)36(19)27-30-25-24(26(31-27)35-14-16-37-17-15-35)29-23(32(25)2)18-33-10-12-34(13-11-33)20-6-5-7-20/h3-4,8-9,20H,5-7,10-18H2,1-2H3
InChIKeyWHAOTWBOJJIOLV-UHFFFAOYSA-N
XLogP2.52
TPSA80.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
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-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
CID 59605664
4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59606135
[4-methyl-1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]methanol
CID 59605214
N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide
CID 59605896
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 67492376
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 59605674
4-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
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 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine?
The IUPAC name of 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine (CID 67492671) is 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine.
What is the SMILES notation for 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine?
The canonical SMILES for 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine is Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C4CCC4)CC3)n(C)c2n1.
What is the InChIKey of 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine?
The InChIKey is WHAOTWBOJJIOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O/c1-19-28-21-8-3-4-9-22(21)36(19)27-30-25-24(26(31-27)35-14-16-37-17-15-35)29-23(32(25)2)18-33-10-12-34(13-11-33)20-6-5-7-20/h3-4,8-9,20H,5-7,10-18H2,1-2H3.
What are the key properties of 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine?
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine has a molecular weight of 501.64 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine is sourced from PubChem (CID 67492671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).