N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine

C29H27ClN6O — CID 155808463

IUPACN-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(N3CCN(c4nccc(NCc5ccccc5)n4)CC3)c2c1
InChIInChI=1S/C29H27ClN6O/c1-37-22-8-10-25-24(18-22)28(23-9-7-21(30)17-26(23)33-25)35-13-15-36(16-14-35)29-31-12-11-27(34-29)32-19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3,(H,31,32,34)
InChIKeyVXJWUYILCRDTEE-UHFFFAOYSA-N
MW511.03 g/mol
LogP5.78
Rot. Bonds6

About N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine

N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 155808463) has the molecular formula C29H27ClN6O and a molecular weight of 511.03 g/mol. Its IUPAC name is N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID155808463
Molecular FormulaC29H27ClN6O
Molecular Weight511.03 g/mol
Exact Mass510.19
IUPAC NameN-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(N3CCN(c4nccc(NCc5ccccc5)n4)CC3)c2c1
InChIInChI=1S/C29H27ClN6O/c1-37-22-8-10-25-24(18-22)28(23-9-7-21(30)17-26(23)33-25)35-13-15-36(16-14-35)29-31-12-11-27(34-29)32-19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3,(H,31,32,34)
InChIKeyVXJWUYILCRDTEE-UHFFFAOYSA-N
XLogP5.78
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine 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 N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine (CID 155808463) is N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine is COc1ccc2nc3cc(Cl)ccc3c(N3CCN(c4nccc(NCc5ccccc5)n4)CC3)c2c1.
What is the InChIKey of N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is VXJWUYILCRDTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O/c1-37-22-8-10-25-24(18-22)28(23-9-7-21(30)17-26(23)33-25)35-13-15-36(16-14-35)29-31-12-11-27(34-29)32-19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3,(H,31,32,34).
What are the key properties of N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine?
N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 511.03 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 155808463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).