2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide

C26H30ClN9O — CID 154640739

IUPAC2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
SMILESCN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)N(C)C)n4)cc3[nH]2)CC1
InChIInChI=1S/C26H30ClN9O/c1-34(2)25(37)18-6-4-5-7-20(18)32-24-19(27)15-28-26(33-24)29-17-8-9-21-22(14-17)31-23(30-21)16-36-12-10-35(3)11-13-36/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31)(H2,28,29,32,33)
InChIKeyYKGLUQRAFDCRLL-UHFFFAOYSA-N
MW520.04 g/mol
LogP3.94
Rot. Bonds7

About 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide

2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (PubChem CID 154640739) has the molecular formula C26H30ClN9O and a molecular weight of 520.04 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
PubChem CID154640739
Molecular FormulaC26H30ClN9O
Molecular Weight520.04 g/mol
Exact Mass519.23
IUPAC Name2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
SMILESCN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)N(C)C)n4)cc3[nH]2)CC1
InChIInChI=1S/C26H30ClN9O/c1-34(2)25(37)18-6-4-5-7-20(18)32-24-19(27)15-28-26(33-24)29-17-8-9-21-22(14-17)31-23(30-21)16-36-12-10-35(3)11-13-36/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31)(H2,28,29,32,33)
InChIKeyYKGLUQRAFDCRLL-UHFFFAOYSA-N
XLogP3.94
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.04
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
CID 154640722
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 66830286
2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 134224346
2-[2-[[5-chloro-2-[(2-oxo-1H-quinolin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 134224381
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
2-[[5-chloro-2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
CID 167216952
2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
CID 67264456
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 66830341
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-cyclopropyloxyphenyl]prop-2-enamide
CID 87055677

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (CID 154640739) is 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is CN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)N(C)C)n4)cc3[nH]2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is YKGLUQRAFDCRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN9O/c1-34(2)25(37)18-6-4-5-7-20(18)32-24-19(27)15-28-26(33-24)29-17-8-9-21-22(14-17)31-23(30-21)16-36-12-10-35(3)11-13-36/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31)(H2,28,29,32,33).
What are the key properties of 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 520.04 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 154640739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).