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

C26H31ClF2N6O3S — CID 25158760

IUPAC2-[[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
SMILESCOc1ccc2c(c1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)CCC(NCC(F)F)CC2
InChIInChI=1S/C26H31ClF2N6O3S/c1-35(2)39(36,37)22-7-5-4-6-20(22)32-25-19(27)14-31-26(34-25)33-24-18-12-11-17(30-15-23(28)29)10-8-16(18)9-13-21(24)38-3/h4-7,9,13-14,17,23,30H,8,10-12,15H2,1-3H3,(H2,31,32,33,34)
InChIKeyDELBXRZJQHMTKU-UHFFFAOYSA-N
MW581.09 g/mol
LogP4.98
Rot. Bonds10

About 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

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 (PubChem CID 25158760) has the molecular formula C26H31ClF2N6O3S and a molecular weight of 581.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID25158760
Molecular FormulaC26H31ClF2N6O3S
Molecular Weight581.09 g/mol
Exact Mass580.18
IUPAC Name2-[[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
SMILESCOc1ccc2c(c1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)CCC(NCC(F)F)CC2
InChIInChI=1S/C26H31ClF2N6O3S/c1-35(2)39(36,37)22-7-5-4-6-20(22)32-25-19(27)14-31-26(34-25)33-24-18-12-11-17(30-15-23(28)29)10-8-16(18)9-13-21(24)38-3/h4-7,9,13-14,17,23,30H,8,10-12,15H2,1-3H3,(H2,31,32,33,34)
InChIKeyDELBXRZJQHMTKU-UHFFFAOYSA-N
XLogP4.98
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.09
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172044
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-[(3-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25159006
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
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
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
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
[(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118272705
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
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-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide
CID 158156752
5-chloro-2-N-(6-methoxy-2-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)CCC(NCC(F)F)CC2.
What is the InChIKey of 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?
The InChIKey is DELBXRZJQHMTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N6O3S/c1-35(2)39(36,37)22-7-5-4-6-20(22)32-25-19(27)14-31-26(34-25)33-24-18-12-11-17(30-15-23(28)29)10-8-16(18)9-13-21(24)38-3/h4-7,9,13-14,17,23,30H,8,10-12,15H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 581.09 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25158760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).