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

C29H28N6O2 — CID 59851323

IUPACN-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCCN(CCc1ccccn1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2N(C)C(=O)C3)cc1
InChIInChI=1S/C29H28N6O2/c1-3-35(17-15-22-8-6-7-16-30-22)28(37)20-11-13-23(14-12-20)32-29-31-19-21-18-26(36)34(2)25-10-5-4-9-24(25)27(21)33-29/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,31,32,33)
InChIKeyBPEOIBITPHOPNM-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.51
Rot. Bonds7

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

N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 59851323) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID59851323
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCCN(CCc1ccccn1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2N(C)C(=O)C3)cc1
InChIInChI=1S/C29H28N6O2/c1-3-35(17-15-22-8-6-7-16-30-22)28(37)20-11-13-23(14-12-20)32-29-31-19-21-18-26(36)34(2)25-10-5-4-9-24(25)27(21)33-29/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,31,32,33)
InChIKeyBPEOIBITPHOPNM-UHFFFAOYSA-N
XLogP4.51
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide (CID 59851323) is N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide is CCN(CCc1ccccn1)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2N(C)C(=O)C3)cc1.
What is the InChIKey of N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is BPEOIBITPHOPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-3-35(17-15-22-8-6-7-16-30-22)28(37)20-11-13-23(14-12-20)32-29-31-19-21-18-26(36)34(2)25-10-5-4-9-24(25)27(21)33-29/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,31,32,33).
What are the key properties of N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide?
N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 492.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 59851323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).