4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide

C27H34N6O3S — CID 163888678

IUPAC4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESCC1CC=CC2=C1N(C)C(=O)Cc1cnc(Nc3ccc(S(=O)(=O)NCCN4CCCCC4)cc3)nc12
InChIInChI=1S/C27H34N6O3S/c1-19-7-6-8-23-25-20(17-24(34)32(2)26(19)23)18-28-27(31-25)30-21-9-11-22(12-10-21)37(35,36)29-13-16-33-14-4-3-5-15-33/h6,8-12,18-19,29H,3-5,7,13-17H2,1-2H3,(H,28,30,31)
InChIKeyPZRJAZFKNOENJS-UHFFFAOYSA-N
MW522.68 g/mol
LogP3.31
Rot. Bonds7

About 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide

4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide (PubChem CID 163888678) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide
PubChem CID163888678
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC Name4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESCC1CC=CC2=C1N(C)C(=O)Cc1cnc(Nc3ccc(S(=O)(=O)NCCN4CCCCC4)cc3)nc12
InChIInChI=1S/C27H34N6O3S/c1-19-7-6-8-23-25-20(17-24(34)32(2)26(19)23)18-28-27(31-25)30-21-9-11-22(12-10-21)37(35,36)29-13-16-33-14-4-3-5-15-33/h6,8-12,18-19,29H,3-5,7,13-17H2,1-2H3,(H,28,30,31)
InChIKeyPZRJAZFKNOENJS-UHFFFAOYSA-N
XLogP3.31
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide (CID 163888678) is 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide is CC1CC=CC2=C1N(C)C(=O)Cc1cnc(Nc3ccc(S(=O)(=O)NCCN4CCCCC4)cc3)nc12.
What is the InChIKey of 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The InChIKey is PZRJAZFKNOENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-19-7-6-8-23-25-20(17-24(34)32(2)26(19)23)18-28-27(31-25)30-21-9-11-22(12-10-21)37(35,36)29-13-16-33-14-4-3-5-15-33/h6,8-12,18-19,29H,3-5,7,13-17H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide has a molecular weight of 522.68 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,8-dimethyl-6-oxo-8,9-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 163888678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).