11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one

C28H31N5O4S — CID 159307392

IUPAC11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc2N(C2CCCC2)c2ccccc21
InChIInChI=1S/C28H31N5O4S/c34-22-13-15-32(16-14-22)38(36,37)23-11-9-20(10-12-23)30-28-29-18-19-17-26(35)24-7-3-4-8-25(24)33(27(19)31-28)21-5-1-2-6-21/h3-4,7-12,18,21-22,34H,1-2,5-6,13-17H2,(H,29,30,31)
InChIKeyLCBZGKKWQVVZAS-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.19
Rot. Bonds5

About 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one

11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one (PubChem CID 159307392) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one.

Molecular Properties

Compound Name11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
PubChem CID159307392
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc2N(C2CCCC2)c2ccccc21
InChIInChI=1S/C28H31N5O4S/c34-22-13-15-32(16-14-22)38(36,37)23-11-9-20(10-12-23)30-28-29-18-19-17-26(35)24-7-3-4-8-25(24)33(27(19)31-28)21-5-1-2-6-21/h3-4,7-12,18,21-22,34H,1-2,5-6,13-17H2,(H,29,30,31)
InChIKeyLCBZGKKWQVVZAS-UHFFFAOYSA-N
XLogP4.19
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one with MolForge

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Related Compounds

Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075
PI3Kdelta/gamma-IN-1
CID 132005225
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4
CID 57340653
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
4-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methylbenzenesulfonamide
CID 68034365
N-[1-[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 132005217
2-[4-(4-Hydroxypiperidin-1-yl)sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005224
5,8,11-Trimethyl-2-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005229
5,8,11-Trimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005221
[1-[4-[[4-(3,4-Difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone
CID 59274744
[1-[4-[[4-(4-Fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone
CID 59274914
2-[[5-Bromo-2-[4-(3-hydroxypropylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 168195483

Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The IUPAC name of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one (CID 159307392) is 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one.
What is the SMILES notation for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The canonical SMILES for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)nc2N(C2CCCC2)c2ccccc21.
What is the InChIKey of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The InChIKey is LCBZGKKWQVVZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c34-22-13-15-32(16-14-22)38(36,37)23-11-9-20(10-12-23)30-28-29-18-19-17-26(35)24-7-3-4-8-25(24)33(27(19)31-28)21-5-1-2-6-21/h3-4,7-12,18,21-22,34H,1-2,5-6,13-17H2,(H,29,30,31).
What are the key properties of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one has a molecular weight of 533.65 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one is sourced from PubChem (CID 159307392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).