5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C25H29N7O — CID 53320393

IUPAC5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C25H29N7O/c1-17-15-18(32-13-11-29(2)12-14-32)9-10-20(17)27-25-26-16-22-23(28-25)30(3)21-8-6-5-7-19(21)24(33)31(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyDDFSQXFBHZHGHD-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.64
Rot. Bonds3

About 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 53320393) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID53320393
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C25H29N7O/c1-17-15-18(32-13-11-29(2)12-14-32)9-10-20(17)27-25-26-16-22-23(28-25)30(3)21-8-6-5-7-19(21)24(33)31(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyDDFSQXFBHZHGHD-UHFFFAOYSA-N
XLogP3.64
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 53320393) is 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is DDFSQXFBHZHGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17-15-18(32-13-11-29(2)12-14-32)9-10-20(17)27-25-26-16-22-23(28-25)30(3)21-8-6-5-7-19(21)24(33)31(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28).
What are the key properties of 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 443.56 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 53320393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).