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

C28H24ClFN6O — CID 155812806

IUPAC4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(N3CCN(c4ccnc(Nc5ccc(F)cc5)n4)CC3)c2c1
InChIInChI=1S/C28H24ClFN6O/c1-37-21-7-9-24-23(17-21)27(22-8-2-18(29)16-25(22)33-24)36-14-12-35(13-15-36)26-10-11-31-28(34-26)32-20-5-3-19(30)4-6-20/h2-11,16-17H,12-15H2,1H3,(H,31,32,34)
InChIKeyNIUVOQAWNZJTAY-UHFFFAOYSA-N
MW514.99 g/mol
LogP6.05
Rot. Bonds5

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

4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine (PubChem CID 155812806) has the molecular formula C28H24ClFN6O and a molecular weight of 514.99 g/mol. Its IUPAC name is 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine
PubChem CID155812806
Molecular FormulaC28H24ClFN6O
Molecular Weight514.99 g/mol
Exact Mass514.17
IUPAC Name4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(N3CCN(c4ccnc(Nc5ccc(F)cc5)n4)CC3)c2c1
InChIInChI=1S/C28H24ClFN6O/c1-37-21-7-9-24-23(17-21)27(22-8-2-18(29)16-25(22)33-24)36-14-12-35(13-15-36)26-10-11-31-28(34-26)32-20-5-3-19(30)4-6-20/h2-11,16-17H,12-15H2,1H3,(H,31,32,34)
InChIKeyNIUVOQAWNZJTAY-UHFFFAOYSA-N
XLogP6.05
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 56.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine (CID 155812806) is 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine is COc1ccc2nc3cc(Cl)ccc3c(N3CCN(c4ccnc(Nc5ccc(F)cc5)n4)CC3)c2c1.
What is the InChIKey of 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine?
The InChIKey is NIUVOQAWNZJTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O/c1-37-21-7-9-24-23(17-21)27(22-8-2-18(29)16-25(22)33-24)36-14-12-35(13-15-36)26-10-11-31-28(34-26)32-20-5-3-19(30)4-6-20/h2-11,16-17H,12-15H2,1H3,(H,31,32,34).
What are the key properties of 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine?
4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 514.99 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 155812806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).