2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C26H33ClN6O5S2 — CID 66829978

IUPAC2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)CCN(CCS(C)(=O)=O)CC2
InChIInChI=1S/C26H33ClN6O5S2/c1-32(2)40(36,37)24-8-6-5-7-21(24)29-25-20(27)17-28-26(31-25)30-22-15-18-9-11-33(13-14-39(4,34)35)12-10-19(18)16-23(22)38-3/h5-8,15-17H,9-14H2,1-4H3,(H2,28,29,30,31)
InChIKeyBUSBANOWPFRMAZ-UHFFFAOYSA-N
MW609.17 g/mol
LogP3.32
Rot. Bonds10

About 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 66829978) has the molecular formula C26H33ClN6O5S2 and a molecular weight of 609.17 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID66829978
Molecular FormulaC26H33ClN6O5S2
Molecular Weight609.17 g/mol
Exact Mass608.16
IUPAC Name2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)CCN(CCS(C)(=O)=O)CC2
InChIInChI=1S/C26H33ClN6O5S2/c1-32(2)40(36,37)24-8-6-5-7-21(24)29-25-20(27)17-28-26(31-25)30-22-15-18-9-11-33(13-14-39(4,34)35)12-10-19(18)16-23(22)38-3/h5-8,15-17H,9-14H2,1-4H3,(H2,28,29,30,31)
InChIKeyBUSBANOWPFRMAZ-UHFFFAOYSA-N
XLogP3.32
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.17
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
2-[8-[[5-chloro-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylanilino]pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 67263823
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
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
2-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
CID 66830131
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 68911641
5-chloro-2-N-[3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
CID 131729587
2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 25158760
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 66829978) is 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)CCN(CCS(C)(=O)=O)CC2.
What is the InChIKey of 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BUSBANOWPFRMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O5S2/c1-32(2)40(36,37)24-8-6-5-7-21(24)29-25-20(27)17-28-26(31-25)30-22-15-18-9-11-33(13-14-39(4,34)35)12-10-19(18)16-23(22)38-3/h5-8,15-17H,9-14H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 609.17 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 66829978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).