cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol

C26H32N8O — CID 118413277

IUPACcyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol
SMILESCc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C(O)C2CCCCC2)n1
InChIInChI=1S/C26H32N8O/c1-16-27-22(33-14-19(15-33)25-30-20-11-7-8-12-21(20)32(25)3)13-23(28-16)34-26(29-17(2)31-34)24(35)18-9-5-4-6-10-18/h7-8,11-13,18-19,24,35H,4-6,9-10,14-15H2,1-3H3
InChIKeyMCZMJYZYYIBUJS-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.78
Rot. Bonds5

About cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol

cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol (PubChem CID 118413277) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Namecyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol
PubChem CID118413277
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Namecyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol
SMILESCc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C(O)C2CCCCC2)n1
InChIInChI=1S/C26H32N8O/c1-16-27-22(33-14-19(15-33)25-30-20-11-7-8-12-21(20)32(25)3)13-23(28-16)34-26(29-17(2)31-34)24(35)18-9-5-4-6-10-18/h7-8,11-13,18-19,24,35H,4-6,9-10,14-15H2,1-3H3
InChIKeyMCZMJYZYYIBUJS-UHFFFAOYSA-N
XLogP3.78
TPSA97.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(R)-cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 74767415
(S)-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 74767416
2-[1-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 71549409
1-methyl-2-[1-[2-methyl-6-(5-methyltriazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
CID 89493662
2-[1-[6-[5-[(2,6-difluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 122444146
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
CID 90386717
4-methyl-1-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-one
CID 74762791
2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-2-yl]butanoic acid
CID 122444260
(1S)-1-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethanol
CID 118423208
1-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-1-ol
CID 118423215
1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
CID 90386574
methyl 2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-4-carboxylate
CID 169180367

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol (CID 118413277) is cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol is Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C(O)C2CCCCC2)n1.
What is the InChIKey of cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is MCZMJYZYYIBUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-16-27-22(33-14-19(15-33)25-30-20-11-7-8-12-21(20)32(25)3)13-23(28-16)34-26(29-17(2)31-34)24(35)18-9-5-4-6-10-18/h7-8,11-13,18-19,24,35H,4-6,9-10,14-15H2,1-3H3.
What are the key properties of cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol?
cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 472.60 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 118413277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).