N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C21H23ClN8O2S — CID 154640717

IUPACN-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCN(C)Cc1nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2[nH]1
InChIInChI=1S/C21H23ClN8O2S/c1-30(2)12-19-25-16-9-8-13(10-18(16)26-19)24-21-23-11-14(22)20(28-21)27-15-6-4-5-7-17(15)29-33(3,31)32/h4-11,29H,12H2,1-3H3,(H,25,26)(H2,23,24,27,28)
InChIKeyOHMKUKNYYOHYNP-UHFFFAOYSA-N
MW486.99 g/mol
LogP3.93
Rot. Bonds8

About N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 154640717) has the molecular formula C21H23ClN8O2S and a molecular weight of 486.99 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID154640717
Molecular FormulaC21H23ClN8O2S
Molecular Weight486.99 g/mol
Exact Mass486.14
IUPAC NameN-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCN(C)Cc1nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2[nH]1
InChIInChI=1S/C21H23ClN8O2S/c1-30(2)12-19-25-16-9-8-13(10-18(16)26-19)24-21-23-11-14(22)20(28-21)27-15-6-4-5-7-17(15)29-33(3,31)32/h4-11,29H,12H2,1-3H3,(H,25,26)(H2,23,24,27,28)
InChIKeyOHMKUKNYYOHYNP-UHFFFAOYSA-N
XLogP3.93
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(pyridin-2-yl)-1H-benzo(d)imidazol-5-amine
CID 542828
N-(3-(((2-(6-Chloro-7-fluoro-1H-benzo[d]imidazol-2-yl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)-N-methylmethanesulfonamide
CID 162368309
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10273854
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949704
N-(2-((4-benzylpiperidin-1-yl)methyl)benzimidazol-5-yl)methanesulfonamide
CID 9822219
4-[4-(3H-Benzoimidazol-5-ylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-benzenesulfonamide
CID 9889902
2-N-(3H-benzimidazol-5-yl)-4-N-(2-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 44401437
5-HT6R antagonist CPPQ
CID 162656068
4-chloro-N-(1-methyl-2-{2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)benzenesulfonamide
CID 4910744
2-(4-Pyrimidin-2-yl-piperazin-1-ylmethyl)-1H-benzoimidazole
CID 9922161
4-(1H-benzo[d]imidazol-1-yl)-N-(1-(1-methyl-4-(methylsulfonyl)piperazin-2-yl)ethyl)pyrimidin-2-amine
CID 20703632
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 24823663

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 154640717) is N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CN(C)Cc1nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2[nH]1.
What is the InChIKey of N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is OHMKUKNYYOHYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O2S/c1-30(2)12-19-25-16-9-8-13(10-18(16)26-19)24-21-23-11-14(22)20(28-21)27-15-6-4-5-7-17(15)29-33(3,31)32/h4-11,29H,12H2,1-3H3,(H,25,26)(H2,23,24,27,28).
What are the key properties of N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 486.99 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 154640717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).