7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one

C25H24ClN7O — CID 66830290

IUPAC7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one
SMILESCC1(C)CCC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-n4cccn4)n3)cc21
InChIInChI=1S/C25H24ClN7O/c1-25(2)11-10-22(34)30-19-9-8-16(14-17(19)25)29-24-27-15-18(26)23(32-24)31-20-6-3-4-7-21(20)33-13-5-12-28-33/h3-9,12-15H,10-11H2,1-2H3,(H,30,34)(H2,27,29,31,32)
InChIKeyQVIKBOUKRLJGNP-UHFFFAOYSA-N
MW473.97 g/mol
LogP5.81
Rot. Bonds5

About 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one

7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one (PubChem CID 66830290) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one
PubChem CID66830290
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC Name7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one
SMILESCC1(C)CCC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-n4cccn4)n3)cc21
InChIInChI=1S/C25H24ClN7O/c1-25(2)11-10-22(34)30-19-9-8-16(14-17(19)25)29-24-27-15-18(26)23(32-24)31-20-6-3-4-7-21(20)33-13-5-12-28-33/h3-9,12-15H,10-11H2,1-2H3,(H,30,34)(H2,27,29,31,32)
InChIKeyQVIKBOUKRLJGNP-UHFFFAOYSA-N
XLogP5.81
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.97
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine
CID 86667313
7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156757
7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 66830273
7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
CID 87458077
2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 134224346
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 66830561
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
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-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
CID 155183929
7-[[5-chloro-4-[2-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66830251
5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine
CID 131730898

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one?
The IUPAC name of 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one (CID 66830290) is 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one is CC1(C)CCC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-n4cccn4)n3)cc21.
What is the InChIKey of 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one?
The InChIKey is QVIKBOUKRLJGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-25(2)11-10-22(34)30-19-9-8-16(14-17(19)25)29-24-27-15-18(26)23(32-24)31-20-6-3-4-7-21(20)33-13-5-12-28-33/h3-9,12-15H,10-11H2,1-2H3,(H,30,34)(H2,27,29,31,32).
What are the key properties of 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one?
7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one has a molecular weight of 473.97 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one is sourced from PubChem (CID 66830290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).