7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one

C26H30ClN5O4S — CID 66830116

IUPAC7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc21
InChIInChI=1S/C26H30ClN5O4S/c1-5-32-21-14-22(36-4)20(13-17(21)9-8-12-24(32)33)30-26-28-15-18(27)25(31-26)29-19-10-6-7-11-23(19)37(34,35)16(2)3/h6-7,10-11,13-16H,5,8-9,12H2,1-4H3,(H2,28,29,30,31)
InChIKeyZNWUBQNDIPEESB-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-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one

7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 66830116) 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-8-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-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID66830116
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-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc21
InChIInChI=1S/C26H30ClN5O4S/c1-5-32-21-14-22(36-4)20(13-17(21)9-8-12-24(32)33)30-26-28-15-18(27)25(31-26)29-19-10-6-7-11-23(19)37(34,35)16(2)3/h6-7,10-11,13-16H,5,8-9,12H2,1-4H3,(H2,28,29,30,31)
InChIKeyZNWUBQNDIPEESB-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-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Related Compounds

5-chloro-2-N-(2-ethyl-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122186941
5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122186943
1-[8-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 122186945
1-[7-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-hydroxyethanone
CID 122186946
2-[7-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187042
5-chloro-2-N-[7-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187043
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide
CID 129281909
5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134219752
US10100019, Example 58
CID 134449970
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl]propanamide
CID 145959451
1-[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one
CID 155519610

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-8-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-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one (CID 66830116) is 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-8-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-8-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-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc21.
What is the InChIKey of 7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ZNWUBQNDIPEESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4S/c1-5-32-21-14-22(36-4)20(13-17(21)9-8-12-24(32)33)30-26-28-15-18(27)25(31-26)29-19-10-6-7-11-23(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-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-8-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-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 66830116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).