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

C26H30ClN5O4S — CID 122186945

IUPAC1-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(C)=O)CCC2
InChIInChI=1S/C26H30ClN5O4S/c1-16(2)37(34,35)24-10-6-5-9-21(24)29-25-20(27)14-28-26(31-25)30-22-12-19-15-32(17(3)33)11-7-8-18(19)13-23(22)36-4/h5-6,9-10,12-14,16H,7-8,11,15H2,1-4H3,(H2,28,29,30,31)
InChIKeyQRYAORAAWVXYEL-UHFFFAOYSA-N
MW544.08 g/mol
LogP5.10
Rot. Bonds7

About 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

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 (PubChem CID 122186945) has the molecular formula C26H30ClN5O4S and a molecular weight of 544.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
PubChem CID122186945
Molecular FormulaC26H30ClN5O4S
Molecular Weight544.08 g/mol
Exact Mass543.17
IUPAC Name1-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(C)=O)CCC2
InChIInChI=1S/C26H30ClN5O4S/c1-16(2)37(34,35)24-10-6-5-9-21(24)29-25-20(27)14-28-26(31-25)30-22-12-19-15-32(17(3)33)11-7-8-18(19)13-23(22)36-4/h5-6,9-10,12-14,16H,7-8,11,15H2,1-4H3,(H2,28,29,30,31)
InChIKeyQRYAORAAWVXYEL-UHFFFAOYSA-N
XLogP5.10
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(C)=O)CCC2.
What is the InChIKey of 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?
The InChIKey is QRYAORAAWVXYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4S/c1-16(2)37(34,35)24-10-6-5-9-21(24)29-25-20(27)14-28-26(31-25)30-22-12-19-15-32(17(3)33)11-7-8-18(19)13-23(22)36-4/h5-6,9-10,12-14,16H,7-8,11,15H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 544.08 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122186945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).