2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate

C25H30ClN7O4S — CID 67264479

IUPAC2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(C)c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2C1
InChIInChI=1S/C25H30ClN7O4S/c1-17(34)37-13-12-33-11-10-32(2)23-14-19(9-8-18(23)16-33)28-25-27-15-20(26)24(30-25)29-21-6-4-5-7-22(21)31-38(3,35)36/h4-9,14-15,31H,10-13,16H2,1-3H3,(H2,27,28,29,30)
InChIKeyIBJWGAJQCLVJLT-UHFFFAOYSA-N
MW560.08 g/mol
LogP3.80
Rot. Bonds9

About 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate

2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate (PubChem CID 67264479) has the molecular formula C25H30ClN7O4S and a molecular weight of 560.08 g/mol. Its IUPAC name is 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate
PubChem CID67264479
Molecular FormulaC25H30ClN7O4S
Molecular Weight560.08 g/mol
Exact Mass559.18
IUPAC Name2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(C)c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2C1
InChIInChI=1S/C25H30ClN7O4S/c1-17(34)37-13-12-33-11-10-32(2)23-14-19(9-8-18(23)16-33)28-25-27-15-20(26)24(30-25)29-21-6-4-5-7-22(21)31-38(3,35)36/h4-9,14-15,31H,10-13,16H2,1-3H3,(H2,27,28,29,30)
InChIKeyIBJWGAJQCLVJLT-UHFFFAOYSA-N
XLogP3.80
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.08
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate with MolForge

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Related Compounds

N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
CID 154640741
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
N-[(1R,2R)-2-[[5-chloro-2-[(1-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67263444
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
5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 66830322
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 66830697
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate?
The IUPAC name of 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate (CID 67264479) is 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate.
What is the SMILES notation for 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate?
The canonical SMILES for 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate is CC(=O)OCCN1CCN(C)c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2C1.
What is the InChIKey of 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate?
The InChIKey is IBJWGAJQCLVJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O4S/c1-17(34)37-13-12-33-11-10-32(2)23-14-19(9-8-18(23)16-33)28-25-27-15-20(26)24(30-25)29-21-6-4-5-7-22(21)31-38(3,35)36/h4-9,14-15,31H,10-13,16H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate?
2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate has a molecular weight of 560.08 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate is sourced from PubChem (CID 67264479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).