5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C25H28N6O3S — CID 57340654

IUPAC5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C25H28N6O3S/c1-17-12-14-31(15-13-17)35(33,34)19-10-8-18(9-11-19)27-25-26-16-22-23(28-25)29(2)21-7-5-4-6-20(21)24(32)30(22)3/h4-11,16-17H,12-15H2,1-3H3,(H,26,27,28)
InChIKeyBOQOQFWDFXIKGR-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.00
Rot. Bonds4

About 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340654) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340654
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C25H28N6O3S/c1-17-12-14-31(15-13-17)35(33,34)19-10-8-18(9-11-19)27-25-26-16-22-23(28-25)29(2)21-7-5-4-6-20(21)24(32)30(22)3/h4-11,16-17H,12-15H2,1-3H3,(H,26,27,28)
InChIKeyBOQOQFWDFXIKGR-UHFFFAOYSA-N
XLogP4.00
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340654) is 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1.
What is the InChIKey of 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is BOQOQFWDFXIKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-17-12-14-31(15-13-17)35(33,34)19-10-8-18(9-11-19)27-25-26-16-22-23(28-25)29(2)21-7-5-4-6-20(21)24(32)30(22)3/h4-11,16-17H,12-15H2,1-3H3,(H,26,27,28).
What are the key properties of 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 492.61 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).