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

C23H24ClFN6O2 — CID 53320012

IUPAC2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIInChI=1S/C23H24ClFN6O2/c1-3-31-10-5-11-33-19-12-14(8-9-18(19)31)28-23-27-13-16(24)21(30-23)29-20-15(22(32)26-2)6-4-7-17(20)25/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,26,32)(H2,27,28,29,30)
InChIKeyLJLGXYINGWGHHA-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.72
Rot. Bonds6

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

2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 53320012) has the molecular formula C23H24ClFN6O2 and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID53320012
Molecular FormulaC23H24ClFN6O2
Molecular Weight470.94 g/mol
Exact Mass470.16
IUPAC Name2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIInChI=1S/C23H24ClFN6O2/c1-3-31-10-5-11-33-19-12-14(8-9-18(19)31)28-23-27-13-16(24)21(30-23)29-20-15(22(32)26-2)6-4-7-17(20)25/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,26,32)(H2,27,28,29,30)
InChIKeyLJLGXYINGWGHHA-UHFFFAOYSA-N
XLogP4.72
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 53320012) is 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21.
What is the InChIKey of 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is LJLGXYINGWGHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O2/c1-3-31-10-5-11-33-19-12-14(8-9-18(19)31)28-23-27-13-16(24)21(30-23)29-20-15(22(32)26-2)6-4-7-17(20)25/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,26,32)(H2,27,28,29,30).
What are the key properties of 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 470.94 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 53320012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).