4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide

C26H28N6O4S — CID 91299037

IUPAC4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
SMILESCC1C=CC=Nc2c1c(O)cc1cnc(Nc3ccc(S(=O)(=O)NCCCN4CCCC4=O)cc3)nc21
InChIInChI=1S/C26H28N6O4S/c1-17-5-2-11-27-25-23(17)21(33)15-18-16-28-26(31-24(18)25)30-19-7-9-20(10-8-19)37(35,36)29-12-4-14-32-13-3-6-22(32)34/h2,5,7-11,15-17,29,33H,3-4,6,12-14H2,1H3,(H,28,30,31)
InChIKeyXLPKZNUSQLBQEY-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.75
Rot. Bonds8

About 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide

4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (PubChem CID 91299037) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
PubChem CID91299037
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
SMILESCC1C=CC=Nc2c1c(O)cc1cnc(Nc3ccc(S(=O)(=O)NCCCN4CCCC4=O)cc3)nc21
InChIInChI=1S/C26H28N6O4S/c1-17-5-2-11-27-25-23(17)21(33)15-18-16-28-26(31-24(18)25)30-19-7-9-20(10-8-19)37(35,36)29-12-4-14-32-13-3-6-22(32)34/h2,5,7-11,15-17,29,33H,3-4,6,12-14H2,1H3,(H,28,30,31)
InChIKeyXLPKZNUSQLBQEY-UHFFFAOYSA-N
XLogP3.75
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (CID 91299037) is 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is CC1C=CC=Nc2c1c(O)cc1cnc(Nc3ccc(S(=O)(=O)NCCCN4CCCC4=O)cc3)nc21.
What is the InChIKey of 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The InChIKey is XLPKZNUSQLBQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-17-5-2-11-27-25-23(17)21(33)15-18-16-28-26(31-24(18)25)30-19-7-9-20(10-8-19)37(35,36)29-12-4-14-32-13-3-6-22(32)34/h2,5,7-11,15-17,29,33H,3-4,6,12-14H2,1H3,(H,28,30,31).
What are the key properties of 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide has a molecular weight of 520.62 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydroxy-7-methyl-7H-pyrimido[5,4-i][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 91299037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).