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

C28H27N5O2 — CID 59851483

IUPACN-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESC#CC1(NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CCCCC1
InChIInChI=1S/C28H27N5O2/c1-3-28(15-7-4-8-16-28)32-26(35)19-11-13-21(14-12-19)30-27-29-18-20-17-24(34)33(2)23-10-6-5-9-22(23)25(20)31-27/h1,5-6,9-14,18H,4,7-8,15-17H2,2H3,(H,32,35)(H,29,30,31)
InChIKeyGAZPQVOUEHMDMP-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.47
Rot. Bonds4

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

N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 59851483) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID59851483
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC NameN-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESC#CC1(NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CCCCC1
InChIInChI=1S/C28H27N5O2/c1-3-28(15-7-4-8-16-28)32-26(35)19-11-13-21(14-12-19)30-27-29-18-20-17-24(34)33(2)23-10-6-5-9-22(23)25(20)31-27/h1,5-6,9-14,18H,4,7-8,15-17H2,2H3,(H,32,35)(H,29,30,31)
InChIKeyGAZPQVOUEHMDMP-UHFFFAOYSA-N
XLogP4.47
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 59851483) is N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is C#CC1(NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CCCCC1.
What is the InChIKey of N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is GAZPQVOUEHMDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-3-28(15-7-4-8-16-28)32-26(35)19-11-13-21(14-12-19)30-27-29-18-20-17-24(34)33(2)23-10-6-5-9-22(23)25(20)31-27/h1,5-6,9-14,18H,4,7-8,15-17H2,2H3,(H,32,35)(H,29,30,31).
What are the key properties of N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 465.56 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 59851483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).