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

C25H25ClFN7O4 — CID 91120896

IUPAC2-[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
SMILESCCN1CCN(CC(=O)O)C(=O)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIInChI=1S/C25H25ClFN7O4/c1-3-33-9-10-34(13-20(35)36)24(38)15-8-7-14(11-19(15)33)30-25-29-12-17(26)22(32-25)31-21-16(23(37)28-2)5-4-6-18(21)27/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,28,37)(H,35,36)(H2,29,30,31,32)
InChIKeyXESHFFZSXMGGCV-UHFFFAOYSA-N
MW541.97 g/mol
LogP3.48
Rot. Bonds8

About 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

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 (PubChem CID 91120896) has the molecular formula C25H25ClFN7O4 and a molecular weight of 541.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91120896
Molecular FormulaC25H25ClFN7O4
Molecular Weight541.97 g/mol
Exact Mass541.16
IUPAC Name2-[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
SMILESCCN1CCN(CC(=O)O)C(=O)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIInChI=1S/C25H25ClFN7O4/c1-3-33-9-10-34(13-20(35)36)24(38)15-8-7-14(11-19(15)33)30-25-29-12-17(26)22(32-25)31-21-16(23(37)28-2)5-4-6-18(21)27/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,28,37)(H,35,36)(H2,29,30,31,32)
InChIKeyXESHFFZSXMGGCV-UHFFFAOYSA-N
XLogP3.48
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.97
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one
CID 86633909
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-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 159725917
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-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87455133
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(CC(=O)O)C(=O)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21.
What is the InChIKey of 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?
The InChIKey is XESHFFZSXMGGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O4/c1-3-33-9-10-34(13-20(35)36)24(38)15-8-7-14(11-19(15)33)30-25-29-12-17(26)22(32-25)31-21-16(23(37)28-2)5-4-6-18(21)27/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,28,37)(H,35,36)(H2,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 541.97 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91120896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).