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

C24H26ClN5O4S — CID 122186935

IUPAC8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)NCCC2
InChIInChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-9-5-4-8-18(21)28-22-17(25)13-27-24(30-22)29-19-12-16-15(11-20(19)34-3)7-6-10-26-23(16)31/h4-5,8-9,11-14H,6-7,10H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyHQHWKSPSJJCZPM-UHFFFAOYSA-N
MW516.02 g/mol
LogP4.48
Rot. Bonds7

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

8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 122186935) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID122186935
Molecular FormulaC24H26ClN5O4S
Molecular Weight516.02 g/mol
Exact Mass515.14
IUPAC Name8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)NCCC2
InChIInChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-9-5-4-8-18(21)28-22-17(25)13-27-24(30-22)29-19-12-16-15(11-20(19)34-3)7-6-10-26-23(16)31/h4-5,8-9,11-14H,6-7,10H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyHQHWKSPSJJCZPM-UHFFFAOYSA-N
XLogP4.48
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one with MolForge

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Related Compounds

Ceritinib
CID 57379345
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 78319165
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-piperidin-4-yl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187040
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
2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127032122
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 129048469

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 122186935) is 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)NCCC2.
What is the InChIKey of 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is HQHWKSPSJJCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-9-5-4-8-18(21)28-22-17(25)13-27-24(30-22)29-19-12-16-15(11-20(19)34-3)7-6-10-26-23(16)31/h4-5,8-9,11-14H,6-7,10H2,1-3H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 516.02 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 122186935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).