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

C27H28ClN7O2 — CID 90977009

IUPAC7-[[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
SMILESCCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncc(C)[nH]4)n3)c(OC)cc21
InChIInChI=1S/C27H28ClN7O2/c1-4-35-22-13-23(37-3)21(12-17(22)8-7-11-24(35)36)33-27-30-15-19(28)26(34-27)32-20-10-6-5-9-18(20)25-29-14-16(2)31-25/h5-6,9-10,12-15H,4,7-8,11H2,1-3H3,(H,29,31)(H2,30,32,33,34)
InChIKeyNIZXUTNYIBAVOO-UHFFFAOYSA-N
MW518.02 g/mol
LogP6.01
Rot. Bonds7

About 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

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 (PubChem CID 90977009) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID90977009
Molecular FormulaC27H28ClN7O2
Molecular Weight518.02 g/mol
Exact Mass517.20
IUPAC Name7-[[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
SMILESCCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncc(C)[nH]4)n3)c(OC)cc21
InChIInChI=1S/C27H28ClN7O2/c1-4-35-22-13-23(37-3)21(12-17(22)8-7-11-24(35)36)33-27-30-15-19(28)26(34-27)32-20-10-6-5-9-18(20)25-29-14-16(2)31-25/h5-6,9-10,12-15H,4,7-8,11H2,1-3H3,(H,29,31)(H2,30,32,33,34)
InChIKeyNIZXUTNYIBAVOO-UHFFFAOYSA-N
XLogP6.01
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-7-methoxy-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 153297153
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
CID 118272822
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one
CID 155457111
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
5-chloro-2-N-[8-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 134564287
2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
CID 66830538
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
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncc(C)[nH]4)n3)c(OC)cc21.
What is the InChIKey of 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?
The InChIKey is NIZXUTNYIBAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-4-35-22-13-23(37-3)21(12-17(22)8-7-11-24(35)36)33-27-30-15-19(28)26(34-27)32-20-10-6-5-9-18(20)25-29-14-16(2)31-25/h5-6,9-10,12-15H,4,7-8,11H2,1-3H3,(H,29,31)(H2,30,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 518.02 g/mol, XLogP of 6.01, 7 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-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-ethyl-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 90977009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).