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

C25H27ClN8O — CID 154640722

IUPAC2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCC4)[nH]c3c2)ncc1Cl
InChIInChI=1S/C25H27ClN8O/c1-33(2)24(35)17-7-3-4-8-19(17)31-23-18(26)14-27-25(32-23)28-16-9-10-20-21(13-16)30-22(29-20)15-34-11-5-6-12-34/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,29,30)(H2,27,28,31,32)
InChIKeyWTEVQSAOHYKUTI-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.79
Rot. Bonds7

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

2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (PubChem CID 154640722) has the molecular formula C25H27ClN8O and a molecular weight of 491.00 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
PubChem CID154640722
Molecular FormulaC25H27ClN8O
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC Name2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCC4)[nH]c3c2)ncc1Cl
InChIInChI=1S/C25H27ClN8O/c1-33(2)24(35)17-7-3-4-8-19(17)31-23-18(26)14-27-25(32-23)28-16-9-10-20-21(13-16)30-22(29-20)15-34-11-5-6-12-34/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,29,30)(H2,27,28,31,32)
InChIKeyWTEVQSAOHYKUTI-UHFFFAOYSA-N
XLogP4.79
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
CID 154640739
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-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 134224346
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-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-cyclopropyloxyphenyl]prop-2-enamide
CID 87055677
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829663
2-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-(2-methoxyethyl)benzamide
CID 168846937
4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 134224242
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-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 175480802
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (CID 154640722) is 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCC4)[nH]c3c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is WTEVQSAOHYKUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O/c1-33(2)24(35)17-7-3-4-8-19(17)31-23-18(26)14-27-25(32-23)28-16-9-10-20-21(13-16)30-22(29-20)15-34-11-5-6-12-34/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,29,30)(H2,27,28,31,32).
What are the key properties of 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 491.00 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 154640722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).