7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one

C22H28ClN5O2 — CID 118272822

IUPAC7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(NC3CCCC3)n1)c2OC
InChIInChI=1S/C22H28ClN5O2/c1-3-28-18-12-11-17(20(30-2)15(18)9-6-10-19(28)29)26-22-24-13-16(23)21(27-22)25-14-7-4-5-8-14/h11-14H,3-10H2,1-2H3,(H2,24,25,26,27)
InChIKeyXPUHBCDJYONQDE-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.93
Rot. Bonds6

About 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one

7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 118272822) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID118272822
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(NC3CCCC3)n1)c2OC
InChIInChI=1S/C22H28ClN5O2/c1-3-28-18-12-11-17(20(30-2)15(18)9-6-10-19(28)29)26-22-24-13-16(23)21(27-22)25-14-7-4-5-8-14/h11-14H,3-10H2,1-2H3,(H2,24,25,26,27)
InChIKeyXPUHBCDJYONQDE-UHFFFAOYSA-N
XLogP4.93
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-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

N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67263574
[3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate
CID 118272842
(1S,2S,3R,4R)-3-[[2-[(3-amino-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66830198
[3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118272729
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67264480
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3S)-3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 152750886
[(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118272773
7-[[5-chloro-4-[2-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-ethyl-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
CID 90977009
7-amino-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
CID 67264241
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
N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264104
(1R,2R,3S,4S)-3-[[5-chloro-2-[(6-methoxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67263929

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one (CID 118272822) is 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(NC3CCCC3)n1)c2OC.
What is the InChIKey of 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is XPUHBCDJYONQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-3-28-18-12-11-17(20(30-2)15(18)9-6-10-19(28)29)26-22-24-13-16(23)21(27-22)25-14-7-4-5-8-14/h11-14H,3-10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 429.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 118272822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).