4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide

C25H20N6O2 — CID 59851367

IUPAC4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide
SMILESCN1C(=O)Cc2cnc(Nc3ccc(C(=O)Nc4cccnc4)cc3)nc2-c2ccccc21
InChIInChI=1S/C25H20N6O2/c1-31-21-7-3-2-6-20(21)23-17(13-22(31)32)14-27-25(30-23)29-18-10-8-16(9-11-18)24(33)28-19-5-4-12-26-15-19/h2-12,14-15H,13H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyLXKCYIPIAMPQCF-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.05
Rot. Bonds4

About 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide

4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide (PubChem CID 59851367) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide
PubChem CID59851367
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide
SMILESCN1C(=O)Cc2cnc(Nc3ccc(C(=O)Nc4cccnc4)cc3)nc2-c2ccccc21
InChIInChI=1S/C25H20N6O2/c1-31-21-7-3-2-6-20(21)23-17(13-22(31)32)14-27-25(30-23)29-18-10-8-16(9-11-18)24(33)28-19-5-4-12-26-15-19/h2-12,14-15H,13H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyLXKCYIPIAMPQCF-UHFFFAOYSA-N
XLogP4.05
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide (CID 59851367) is 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide is CN1C(=O)Cc2cnc(Nc3ccc(C(=O)Nc4cccnc4)cc3)nc2-c2ccccc21.
What is the InChIKey of 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide?
The InChIKey is LXKCYIPIAMPQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-31-21-7-3-2-6-20(21)23-17(13-22(31)32)14-27-25(30-23)29-18-10-8-16(9-11-18)24(33)28-19-5-4-12-26-15-19/h2-12,14-15H,13H2,1H3,(H,28,33)(H,27,29,30).
What are the key properties of 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide?
4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide has a molecular weight of 436.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 59851367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).