acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

C32H43BrN10O4Pd — CID 160617311

IUPACacetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESC1CNCCN1.CC(=O)O.CC(=O)O.Nc1ncc(-c2ccc(Br)cc2)cn1.Nc1ncc(-c2ccc(N3CCNCC3)cc2)cn1.[Pd]
InChIInChI=1S/C14H17N5.C10H8BrN3.C4H10N2.2C2H4O2.Pd/c15-14-17-9-12(10-18-14)11-1-3-13(4-2-11)19-7-5-16-6-8-19;11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8;1-2-6-4-3-5-1;2*1-2(3)4;/h1-4,9-10,16H,5-8H2,(H2,15,17,18);1-6H,(H2,12,13,14);5-6H,1-4H2;2*1H3,(H,3,4);
InChIKeyHKTZLVSKEOWRIC-UHFFFAOYSA-N
MW818.09 g/mol
LogP2.98
Rot. Bonds3

About acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 160617311) has the molecular formula C32H43BrN10O4Pd and a molecular weight of 818.09 g/mol. Its IUPAC name is acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Nameacetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID160617311
Molecular FormulaC32H43BrN10O4Pd
Molecular Weight818.09 g/mol
Exact Mass816.17
IUPAC Nameacetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESC1CNCCN1.CC(=O)O.CC(=O)O.Nc1ncc(-c2ccc(Br)cc2)cn1.Nc1ncc(-c2ccc(N3CCNCC3)cc2)cn1.[Pd]
InChIInChI=1S/C14H17N5.C10H8BrN3.C4H10N2.2C2H4O2.Pd/c15-14-17-9-12(10-18-14)11-1-3-13(4-2-11)19-7-5-16-6-8-19;11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8;1-2-6-4-3-5-1;2*1-2(3)4;/h1-4,9-10,16H,5-8H2,(H2,15,17,18);1-6H,(H2,12,13,14);5-6H,1-4H2;2*1H3,(H,3,4);
InChIKeyHKTZLVSKEOWRIC-UHFFFAOYSA-N
XLogP2.98
TPSA217.53 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.09
LogP ≤ 52.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
CID 141215033
1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine
CID 161139081
1-(4-bromophenyl)piperazine;hydrochloride
CID 14422838
1-(5-piperazin-1-yl-2-pyridinyl)ethanone
CID 79020099
4-(2-piperazin-1-ylpyrimidin-5-yl)benzamide
CID 135146176
4-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 147694887
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
2-[5-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-1,3-oxazole
CID 167842873
4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride
CID 121464193
2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
CID 146566089

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 160617311) is acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is C1CNCCN1.CC(=O)O.CC(=O)O.Nc1ncc(-c2ccc(Br)cc2)cn1.Nc1ncc(-c2ccc(N3CCNCC3)cc2)cn1.[Pd].
What is the InChIKey of acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is HKTZLVSKEOWRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5.C10H8BrN3.C4H10N2.2C2H4O2.Pd/c15-14-17-9-12(10-18-14)11-1-3-13(4-2-11)19-7-5-16-6-8-19;11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8;1-2-6-4-3-5-1;2*1-2(3)4;/h1-4,9-10,16H,5-8H2,(H2,15,17,18);1-6H,(H2,12,13,14);5-6H,1-4H2;2*1H3,(H,3,4);.
What are the key properties of acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 818.09 g/mol, XLogP of 2.98, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(4-bromophenyl)pyrimidin-2-amine;palladium;piperazine;5-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 160617311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).