7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one

C25H27N5O3S — CID 59851148

IUPAC7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CC1
InChIInChI=1S/C25H27N5O3S/c1-17-11-13-30(14-12-17)34(32,33)20-9-7-19(8-10-20)27-25-26-16-18-15-23(31)29(2)22-6-4-3-5-21(22)24(18)28-25/h3-10,16-17H,11-15H2,1-2H3,(H,26,27,28)
InChIKeyDZMFNECWNNILNV-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.83
Rot. Bonds4

About 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one

7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851148) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851148
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CC1
InChIInChI=1S/C25H27N5O3S/c1-17-11-13-30(14-12-17)34(32,33)20-9-7-19(8-10-20)27-25-26-16-18-15-23(31)29(2)22-6-4-3-5-21(22)24(18)28-25/h3-10,16-17H,11-15H2,1-2H3,(H,26,27,28)
InChIKeyDZMFNECWNNILNV-UHFFFAOYSA-N
XLogP3.83
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one (CID 59851148) is 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one is CC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CC1.
What is the InChIKey of 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is DZMFNECWNNILNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17-11-13-30(14-12-17)34(32,33)20-9-7-19(8-10-20)27-25-26-16-18-15-23(31)29(2)22-6-4-3-5-21(22)24(18)28-25/h3-10,16-17H,11-15H2,1-2H3,(H,26,27,28).
What are the key properties of 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one?
7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 477.59 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).