(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide

C23H22N6O4S — CID 59851988

IUPAC(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C23H22N6O4S/c24-22(31)19-6-3-11-29(19)34(32,33)16-9-7-15(8-10-16)26-23-25-13-14-12-20(30)27-18-5-2-1-4-17(18)21(14)28-23/h1-2,4-5,7-10,13,19H,3,6,11-12H2,(H2,24,31)(H,27,30)(H,25,26,28)/t19-/m0/s1
InChIKeyFEMOROIRJSAGCU-IBGZPJMESA-N
MW478.53 g/mol
LogP2.02
Rot. Bonds5

About (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59851988) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59851988
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C23H22N6O4S/c24-22(31)19-6-3-11-29(19)34(32,33)16-9-7-15(8-10-16)26-23-25-13-14-12-20(30)27-18-5-2-1-4-17(18)21(14)28-23/h1-2,4-5,7-10,13,19H,3,6,11-12H2,(H2,24,31)(H,27,30)(H,25,26,28)/t19-/m0/s1
InChIKeyFEMOROIRJSAGCU-IBGZPJMESA-N
XLogP2.02
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59851988) is (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is FEMOROIRJSAGCU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N6O4S/c24-22(31)19-6-3-11-29(19)34(32,33)16-9-7-15(8-10-16)26-23-25-13-14-12-20(30)27-18-5-2-1-4-17(18)21(14)28-23/h1-2,4-5,7-10,13,19H,3,6,11-12H2,(H2,24,31)(H,27,30)(H,25,26,28)/t19-/m0/s1.
What are the key properties of (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59851988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).