2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C33H47ClN6O6S — CID 123392868

IUPAC2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOCC(C)CN(CC(O)COC)C1CCCc2c(ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c2OC)C1
InChIInChI=1S/C33H47ClN6O6S/c1-22(20-44-4)18-40(19-25(41)21-45-5)24-10-9-11-26-23(16-24)14-15-29(31(26)46-6)37-33-35-17-27(34)32(38-33)36-28-12-7-8-13-30(28)47(42,43)39(2)3/h7-8,12-15,17,22,24-25,41H,9-11,16,18-21H2,1-6H3,(H2,35,36,37,38)
InChIKeyGKIQCYYSXDBHIE-UHFFFAOYSA-N
MW691.30 g/mol
LogP4.72
Rot. Bonds16

About 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 123392868) has the molecular formula C33H47ClN6O6S and a molecular weight of 691.30 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID123392868
Molecular FormulaC33H47ClN6O6S
Molecular Weight691.30 g/mol
Exact Mass690.30
IUPAC Name2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOCC(C)CN(CC(O)COC)C1CCCc2c(ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c2OC)C1
InChIInChI=1S/C33H47ClN6O6S/c1-22(20-44-4)18-40(19-25(41)21-45-5)24-10-9-11-26-23(16-24)14-15-29(31(26)46-6)37-33-35-17-27(34)32(38-33)36-28-12-7-8-13-30(28)47(42,43)39(2)3/h7-8,12-15,17,22,24-25,41H,9-11,16,18-21H2,1-6H3,(H2,35,36,37,38)
InChIKeyGKIQCYYSXDBHIE-UHFFFAOYSA-N
XLogP4.72
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.30
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol
CID 123825639
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-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 131729600
2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol
CID 144808286
N-[(2R)-2-[[5-chloro-2-[[(6R)-6-(2-hydroxyethylamino)-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 91121850
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
2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 58235552
1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide
CID 59737648
2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 59737604
7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127032117
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127031879
2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 169085861

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 123392868) is 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COCC(C)CN(CC(O)COC)C1CCCc2c(ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c2OC)C1.
What is the InChIKey of 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GKIQCYYSXDBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN6O6S/c1-22(20-44-4)18-40(19-25(41)21-45-5)24-10-9-11-26-23(16-24)14-15-29(31(26)46-6)37-33-35-17-27(34)32(38-33)36-28-12-7-8-13-30(28)47(42,43)39(2)3/h7-8,12-15,17,22,24-25,41H,9-11,16,18-21H2,1-6H3,(H2,35,36,37,38).
What are the key properties of 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 691.30 g/mol, XLogP of 4.72, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[6-[(2-hydroxy-3-methoxypropyl)-(3-methoxy-2-methylpropyl)amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 123392868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).