4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde

C20H27N7O — CID 112888637

IUPAC4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3nccc(N4CCN(C=O)CC4)n3)cc2)CC1
InChIInChI=1S/C20H27N7O/c1-24-8-12-26(13-9-24)18-4-2-17(3-5-18)22-20-21-7-6-19(23-20)27-14-10-25(16-28)11-15-27/h2-7,16H,8-15H2,1H3,(H,21,22,23)
InChIKeyDEAIQJOZJBBYRW-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.25
Rot. Bonds5

About 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112888637) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112888637
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3nccc(N4CCN(C=O)CC4)n3)cc2)CC1
InChIInChI=1S/C20H27N7O/c1-24-8-12-26(13-9-24)18-4-2-17(3-5-18)22-20-21-7-6-19(23-20)27-14-10-25(16-28)11-15-27/h2-7,16H,8-15H2,1H3,(H,21,22,23)
InChIKeyDEAIQJOZJBBYRW-UHFFFAOYSA-N
XLogP1.25
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
CID 174974532
N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 142786206
N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 154637083
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
N-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896423
4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888570
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888642
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896582
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112888637) is 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde is CN1CCN(c2ccc(Nc3nccc(N4CCN(C=O)CC4)n3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is DEAIQJOZJBBYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-24-8-12-26(13-9-24)18-4-2-17(3-5-18)22-20-21-7-6-19(23-20)27-14-10-25(16-28)11-15-27/h2-7,16H,8-15H2,1H3,(H,21,22,23).
What are the key properties of 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 381.48 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).