7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one

C26H30ClN5O4S — CID 66830485

IUPAC7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c2OC
InChIInChI=1S/C26H30ClN5O4S/c1-5-32-21-14-13-20(24(36-4)17(21)9-8-12-23(32)33)30-26-28-15-18(27)25(31-26)29-19-10-6-7-11-22(19)37(34,35)16(2)3/h6-7,10-11,13-16H,5,8-9,12H2,1-4H3,(H2,28,29,30,31)
InChIKeyYEFKWCQOENUXOA-UHFFFAOYSA-N
MW544.08 g/mol
LogP5.50
Rot. Bonds8

About 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one

7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 66830485) has the molecular formula C26H30ClN5O4S and a molecular weight of 544.08 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID66830485
Molecular FormulaC26H30ClN5O4S
Molecular Weight544.08 g/mol
Exact Mass543.17
IUPAC Name7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c2OC
InChIInChI=1S/C26H30ClN5O4S/c1-5-32-21-14-13-20(24(36-4)17(21)9-8-12-23(32)33)30-26-28-15-18(27)25(31-26)29-19-10-6-7-11-22(19)37(34,35)16(2)3/h6-7,10-11,13-16H,5,8-9,12H2,1-4H3,(H2,28,29,30,31)
InChIKeyYEFKWCQOENUXOA-UHFFFAOYSA-N
XLogP5.50
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one (CID 66830485) is 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c2OC.
What is the InChIKey of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is YEFKWCQOENUXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4S/c1-5-32-21-14-13-20(24(36-4)17(21)9-8-12-23(32)33)30-26-28-15-18(27)25(31-26)29-19-10-6-7-11-22(19)37(34,35)16(2)3/h6-7,10-11,13-16H,5,8-9,12H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 544.08 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 66830485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).