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

C23H22ClN7O — CID 66830053

IUPAC7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4cccc5c4ncn5C)n3)ccc21
InChIInChI=1S/C23H22ClN7O/c1-30-13-26-21-17(6-4-7-19(21)30)28-22-16(24)12-25-23(29-22)27-15-9-10-18-14(11-15)5-3-8-20(32)31(18)2/h4,6-7,9-13H,3,5,8H2,1-2H3,(H2,25,27,28,29)
InChIKeyIJOLHSHRVSPGRK-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.80
Rot. Bonds4

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

7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 66830053) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID66830053
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4cccc5c4ncn5C)n3)ccc21
InChIInChI=1S/C23H22ClN7O/c1-30-13-26-21-17(6-4-7-19(21)30)28-22-16(24)12-25-23(29-22)27-15-9-10-18-14(11-15)5-3-8-20(32)31(18)2/h4,6-7,9-13H,3,5,8H2,1-2H3,(H2,25,27,28,29)
InChIKeyIJOLHSHRVSPGRK-UHFFFAOYSA-N
XLogP4.80
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 154035625
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
CID 87172122
(1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-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 67264670
1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
CID 153088931
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-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66829817
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
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide
CID 66829613
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-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 66829686
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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 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) is 7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one is CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4cccc5c4ncn5C)n3)ccc21.
What is the InChIKey of 7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is IJOLHSHRVSPGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c1-30-13-26-21-17(6-4-7-19(21)30)28-22-16(24)12-25-23(29-22)27-15-9-10-18-14(11-15)5-3-8-20(32)31(18)2/h4,6-7,9-13H,3,5,8H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 447.93 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 66830053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).