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

C28H32N6O3S — CID 157138023

IUPAC11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)C4)cc2)CC1
InChIInChI=1S/C28H32N6O3S/c1-32-14-16-33(17-15-32)38(36,37)23-12-10-21(11-13-23)30-28-29-19-20-18-26(35)24-8-4-5-9-25(24)34(27(20)31-28)22-6-2-3-7-22/h4-5,8-13,19,22H,2-3,6-7,14-18H2,1H3,(H,29,30,31)
InChIKeyAJVXYSFDKHHSRP-UHFFFAOYSA-N
MW532.67 g/mol
LogP3.98
Rot. Bonds5

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

11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one (PubChem CID 157138023) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one.

Molecular Properties

Compound Name11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
PubChem CID157138023
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)C4)cc2)CC1
InChIInChI=1S/C28H32N6O3S/c1-32-14-16-33(17-15-32)38(36,37)23-12-10-21(11-13-23)30-28-29-19-20-18-26(35)24-8-4-5-9-25(24)34(27(20)31-28)22-6-2-3-7-22/h4-5,8-13,19,22H,2-3,6-7,14-18H2,1H3,(H,29,30,31)
InChIKeyAJVXYSFDKHHSRP-UHFFFAOYSA-N
XLogP3.98
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
4-[(5,8,11-Trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 90431726
3-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 118684133
N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
CID 118687444
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
N-[4-[[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide
CID 132005219
N-[4-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide
CID 132005220
2-[4-(4-Hydroxypiperidin-1-yl)sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005224

Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The IUPAC name of 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one (CID 157138023) is 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one.
What is the SMILES notation for 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The canonical SMILES for 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one is CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)C4)cc2)CC1.
What is the InChIKey of 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The InChIKey is AJVXYSFDKHHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-32-14-16-33(17-15-32)38(36,37)23-12-10-21(11-13-23)30-28-29-19-20-18-26(35)24-8-4-5-9-25(24)34(27(20)31-28)22-6-2-3-7-22/h4-5,8-13,19,22H,2-3,6-7,14-18H2,1H3,(H,29,30,31).
What are the key properties of 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one has a molecular weight of 532.67 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one is sourced from PubChem (CID 157138023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).