2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C23H23ClFN7O2 — CID 25159284

IUPAC2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCCN1CC(=O)Nc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc2C1
InChIInChI=1S/C23H23ClFN7O2/c1-3-32-11-13-7-8-14(9-18(13)29-19(33)12-32)28-23-27-10-16(24)21(31-23)30-20-15(22(34)26-2)5-4-6-17(20)25/h4-10H,3,11-12H2,1-2H3,(H,26,34)(H,29,33)(H2,27,28,30,31)
InChIKeyXULKWKZBYFJPOU-UHFFFAOYSA-N
MW483.94 g/mol
LogP3.89
Rot. Bonds6

About 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 25159284) has the molecular formula C23H23ClFN7O2 and a molecular weight of 483.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID25159284
Molecular FormulaC23H23ClFN7O2
Molecular Weight483.94 g/mol
Exact Mass483.16
IUPAC Name2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCCN1CC(=O)Nc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc2C1
InChIInChI=1S/C23H23ClFN7O2/c1-3-32-11-13-7-8-14(9-18(13)29-19(33)12-32)28-23-27-10-16(24)21(31-23)30-20-15(22(34)26-2)5-4-6-17(20)25/h4-10H,3,11-12H2,1-2H3,(H,26,34)(H,29,33)(H2,27,28,30,31)
InChIKeyXULKWKZBYFJPOU-UHFFFAOYSA-N
XLogP3.89
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide with MolForge

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Related Compounds

2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 25159285
2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 66830545
2-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 25155654
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
2-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-1-ethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
CID 91120896
methyl N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]carbamate
CID 57395399
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 53322608
2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 53323942
N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 57391999
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
CID 66830020
8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide
CID 87458375

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 25159284) is 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CCN1CC(=O)Nc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc2C1.
What is the InChIKey of 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is XULKWKZBYFJPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O2/c1-3-32-11-13-7-8-14(9-18(13)29-19(33)12-32)28-23-27-10-16(24)21(31-23)30-20-15(22(34)26-2)5-4-6-17(20)25/h4-10H,3,11-12H2,1-2H3,(H,26,34)(H,29,33)(H2,27,28,30,31).
What are the key properties of 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 483.94 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 25159284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).