cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline

C55H56N12O4S — CID 158364817

IUPACcyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline
SMILESCOc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(NC2CCCCC2)n1.COc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(S(C)(=O)=O)n1.NC1CCCCC1
InChIInChI=1S/C27H26N6O.C22H17N5O3S.C6H13N/c1-34-20-12-14-24-23(17-20)31-26(22-13-11-18-7-5-6-10-21(18)30-22)33(24)25-15-16-28-27(32-25)29-19-8-3-2-4-9-19;1-30-15-8-10-19-18(13-15)25-21(17-9-7-14-5-3-4-6-16(14)24-17)27(19)20-11-12-23-22(26-20)31(2,28)29;7-6-4-2-1-3-5-6/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,28,29,32);3-13H,1-2H3;6H,1-5,7H2
InChIKeyGTXDKVPYTFMBCL-UHFFFAOYSA-N
MW981.20 g/mol
LogP10.50
Rot. Bonds9

About cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline

cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline (PubChem CID 158364817) has the molecular formula C55H56N12O4S and a molecular weight of 981.20 g/mol. Its IUPAC name is cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline.

Molecular Properties

Compound Namecyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline
PubChem CID158364817
Molecular FormulaC55H56N12O4S
Molecular Weight981.20 g/mol
Exact Mass980.43
IUPAC Namecyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline
SMILESCOc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(NC2CCCCC2)n1.COc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(S(C)(=O)=O)n1.NC1CCCCC1
InChIInChI=1S/C27H26N6O.C22H17N5O3S.C6H13N/c1-34-20-12-14-24-23(17-20)31-26(22-13-11-18-7-5-6-10-21(18)30-22)33(24)25-15-16-28-27(32-25)29-19-8-3-2-4-9-19;1-30-15-8-10-19-18(13-15)25-21(17-9-7-14-5-3-4-6-16(14)24-17)27(19)20-11-12-23-22(26-20)31(2,28)29;7-6-4-2-1-3-5-6/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,28,29,32);3-13H,1-2H3;6H,1-5,7H2
InChIKeyGTXDKVPYTFMBCL-UHFFFAOYSA-N
XLogP10.50
TPSA203.63 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.20
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline with MolForge

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Related Compounds

[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156017303
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156018212
US11834453, Example 1
CID 156821216
US11834453, Example 2
CID 162428954
7-[5-[(2-ethyl-4-piperazin-1-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]-5-[(2R)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304040
7-[5-[(2-ethyl-4-piperazin-1-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304041
N-[7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N'-methyl-N'-(4-phenylbutyl)ethane-1,2-diamine
CID 156304099
N-[7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N'-methyl-N'-(5-phenylpentyl)ethane-1,2-diamine
CID 156304105
N-[7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 156304132
US11834453, Example 79
CID 166927699
US11834453, Example 139
CID 166927757
US11834453, Example 140
CID 166928145

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline?
The IUPAC name of cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline (CID 158364817) is cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline.
What is the SMILES notation for cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline?
The canonical SMILES for cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline is COc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(NC2CCCCC2)n1.COc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(S(C)(=O)=O)n1.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline?
The InChIKey is GTXDKVPYTFMBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O.C22H17N5O3S.C6H13N/c1-34-20-12-14-24-23(17-20)31-26(22-13-11-18-7-5-6-10-21(18)30-22)33(24)25-15-16-28-27(32-25)29-19-8-3-2-4-9-19;1-30-15-8-10-19-18(13-15)25-21(17-9-7-14-5-3-4-6-16(14)24-17)27(19)20-11-12-23-22(26-20)31(2,28)29;7-6-4-2-1-3-5-6/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,28,29,32);3-13H,1-2H3;6H,1-5,7H2.
What are the key properties of cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline?
cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline has a molecular weight of 981.20 g/mol, XLogP of 10.50, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;N-cyclohexyl-4-(5-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-amine;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline is sourced from PubChem (CID 158364817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).