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

C25H27ClN6O3 — CID 66830004

IUPAC2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3C(=O)NC)n1)c2OC
InChIInChI=1S/C25H27ClN6O3/c1-4-32-20-13-12-19(22(35-3)16(20)9-7-11-21(32)33)30-25-28-14-17(26)23(31-25)29-18-10-6-5-8-15(18)24(34)27-2/h5-6,8,10,12-14H,4,7,9,11H2,1-3H3,(H,27,34)(H2,28,29,30,31)
InChIKeyUNCWKKAXUDLWHL-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.67
Rot. Bonds7

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

2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 66830004) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID66830004
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3C(=O)NC)n1)c2OC
InChIInChI=1S/C25H27ClN6O3/c1-4-32-20-13-12-19(22(35-3)16(20)9-7-11-21(32)33)30-25-28-14-17(26)23(31-25)29-18-10-6-5-8-15(18)24(34)27-2/h5-6,8,10,12-14H,4,7,9,11H2,1-3H3,(H,27,34)(H2,28,29,30,31)
InChIKeyUNCWKKAXUDLWHL-UHFFFAOYSA-N
XLogP4.67
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 66830004) is 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3C(=O)NC)n1)c2OC.
What is the InChIKey of 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is UNCWKKAXUDLWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-4-32-20-13-12-19(22(35-3)16(20)9-7-11-21(32)33)30-25-28-14-17(26)23(31-25)29-18-10-6-5-8-15(18)24(34)27-2/h5-6,8,10,12-14H,4,7,9,11H2,1-3H3,(H,27,34)(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 494.98 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 66830004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).