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

C26H26ClF2N7O — CID 131729587

IUPAC5-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
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3-n3cccn3)n1)CCN(CC(F)F)CC2
InChIInChI=1S/C26H26ClF2N7O/c1-37-23-14-18-8-12-35(16-24(28)29)11-7-17(18)13-21(23)33-26-30-15-19(27)25(34-26)32-20-5-2-3-6-22(20)36-10-4-9-31-36/h2-6,9-10,13-15,24H,7-8,11-12,16H2,1H3,(H2,30,32,33,34)
InChIKeyYSEJQCBFHRBJNL-UHFFFAOYSA-N
MW525.99 g/mol
LogP5.48
Rot. Bonds8

About 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

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 (PubChem CID 131729587) has the molecular formula C26H26ClF2N7O and a molecular weight of 525.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID131729587
Molecular FormulaC26H26ClF2N7O
Molecular Weight525.99 g/mol
Exact Mass525.19
IUPAC Name5-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
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3-n3cccn3)n1)CCN(CC(F)F)CC2
InChIInChI=1S/C26H26ClF2N7O/c1-37-23-14-18-8-12-35(16-24(28)29)11-7-17(18)13-21(23)33-26-30-15-19(27)25(34-26)32-20-5-2-3-6-22(20)36-10-4-9-31-36/h2-6,9-10,13-15,24H,7-8,11-12,16H2,1H3,(H2,30,32,33,34)
InChIKeyYSEJQCBFHRBJNL-UHFFFAOYSA-N
XLogP5.48
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[8-[[5-chloro-4-(4-methoxy-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 66830599
1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid
CID 87458226
7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane
CID 170078259
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-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
CID 66830131
N-[5-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 165117089
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
(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67264541
5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
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-[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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 153297159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3-n3cccn3)n1)CCN(CC(F)F)CC2.
What is the InChIKey of 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?
The InChIKey is YSEJQCBFHRBJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N7O/c1-37-23-14-18-8-12-35(16-24(28)29)11-7-17(18)13-21(23)33-26-30-15-19(27)25(34-26)32-20-5-2-3-6-22(20)36-10-4-9-31-36/h2-6,9-10,13-15,24H,7-8,11-12,16H2,1H3,(H2,30,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 525.99 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131729587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).