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

C24H32ClN7O — CID 167581056

IUPAC7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESC=C(NC)C1CC(=O)N(C)c2ccc(Nc3nc(N4CCN(CC)CC4)ncc3Cl)cc2C1
InChIInChI=1S/C24H32ClN7O/c1-5-31-8-10-32(11-9-31)24-27-15-20(25)23(29-24)28-19-6-7-21-18(13-19)12-17(16(2)26-3)14-22(33)30(21)4/h6-7,13,15,17,26H,2,5,8-12,14H2,1,3-4H3,(H,27,28,29)
InChIKeyGRJFJKUTMPUEMK-UHFFFAOYSA-N
MW470.02 g/mol
LogP3.27
Rot. Bonds6

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

7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 167581056) has the molecular formula C24H32ClN7O and a molecular weight of 470.02 g/mol. Its IUPAC name is 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID167581056
Molecular FormulaC24H32ClN7O
Molecular Weight470.02 g/mol
Exact Mass469.24
IUPAC Name7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESC=C(NC)C1CC(=O)N(C)c2ccc(Nc3nc(N4CCN(CC)CC4)ncc3Cl)cc2C1
InChIInChI=1S/C24H32ClN7O/c1-5-31-8-10-32(11-9-31)24-27-15-20(25)23(29-24)28-19-6-7-21-18(13-19)12-17(16(2)26-3)14-22(33)30(21)4/h6-7,13,15,17,26H,2,5,8-12,14H2,1,3-4H3,(H,27,28,29)
InChIKeyGRJFJKUTMPUEMK-UHFFFAOYSA-N
XLogP3.27
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 167581056) is 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one is C=C(NC)C1CC(=O)N(C)c2ccc(Nc3nc(N4CCN(CC)CC4)ncc3Cl)cc2C1.
What is the InChIKey of 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is GRJFJKUTMPUEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN7O/c1-5-31-8-10-32(11-9-31)24-27-15-20(25)23(29-24)28-19-6-7-21-18(13-19)12-17(16(2)26-3)14-22(33)30(21)4/h6-7,13,15,17,26H,2,5,8-12,14H2,1,3-4H3,(H,27,28,29).
What are the key properties of 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one?
7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 470.02 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 167581056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).