7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C24H22ClN7O — CID 66830273

IUPAC7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1ccnc1-c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3)ncc1Cl
InChIInChI=1S/C24H22ClN7O/c1-32-12-11-26-23(32)17-6-2-3-7-20(17)30-22-18(25)14-27-24(31-22)28-16-9-10-19-15(13-16)5-4-8-21(33)29-19/h2-3,6-7,9-14H,4-5,8H2,1H3,(H,29,33)(H2,27,28,30,31)
InChIKeySHBXHIIMWFZNBY-UHFFFAOYSA-N
MW459.94 g/mol
LogP5.29
Rot. Bonds5

About 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 66830273) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID66830273
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC Name7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1ccnc1-c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3)ncc1Cl
InChIInChI=1S/C24H22ClN7O/c1-32-12-11-26-23(32)17-6-2-3-7-20(17)30-22-18(25)14-27-24(31-22)28-16-9-10-19-15(13-16)5-4-8-21(33)29-19/h2-3,6-7,9-14H,4-5,8H2,1H3,(H,29,33)(H2,27,28,30,31)
InChIKeySHBXHIIMWFZNBY-UHFFFAOYSA-N
XLogP5.29
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
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
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
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
7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 66830053
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
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
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-[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
5-[[5-chloro-4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 11740476

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 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) is 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cn1ccnc1-c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3)ncc1Cl.
What is the InChIKey of 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is SHBXHIIMWFZNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O/c1-32-12-11-26-23(32)17-6-2-3-7-20(17)30-22-18(25)14-27-24(31-22)28-16-9-10-19-15(13-16)5-4-8-21(33)29-19/h2-3,6-7,9-14H,4-5,8H2,1H3,(H,29,33)(H2,27,28,30,31).
What are the key properties of 7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 459.94 g/mol, XLogP of 5.29, 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-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 66830273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).