4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine

C30H42N10O — CID 174974532

IUPAC4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
SMILESC1CNCCN1.CN1CCN(c2ccc(Nc3nccc(N4CCN(c5ccc(C(N)=O)cc5)CC4)n3)cc2)CC1
InChIInChI=1S/C26H32N8O.C4H10N2/c1-31-12-14-32(15-13-31)23-8-4-21(5-9-23)29-26-28-11-10-24(30-26)34-18-16-33(17-19-34)22-6-2-20(3-7-22)25(27)35;1-2-6-4-3-5-1/h2-11H,12-19H2,1H3,(H2,27,35)(H,28,29,30);5-6H,1-4H2
InChIKeyOCMIXXZVCCORLT-UHFFFAOYSA-N
MW558.74 g/mol
LogP1.58
Rot. Bonds6

About 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine

4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine (PubChem CID 174974532) has the molecular formula C30H42N10O and a molecular weight of 558.74 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine.

Molecular Properties

Compound Name4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
PubChem CID174974532
Molecular FormulaC30H42N10O
Molecular Weight558.74 g/mol
Exact Mass558.35
IUPAC Name4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
SMILESC1CNCCN1.CN1CCN(c2ccc(Nc3nccc(N4CCN(c5ccc(C(N)=O)cc5)CC4)n3)cc2)CC1
InChIInChI=1S/C26H32N8O.C4H10N2/c1-31-12-14-32(15-13-31)23-8-4-21(5-9-23)29-26-28-11-10-24(30-26)34-18-16-33(17-19-34)22-6-2-20(3-7-22)25(27)35;1-2-6-4-3-5-1/h2-11H,12-19H2,1H3,(H2,27,35)(H,28,29,30);5-6H,1-4H2
InChIKeyOCMIXXZVCCORLT-UHFFFAOYSA-N
XLogP1.58
TPSA117.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.74
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 154637083
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 142786206
N-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896423
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896582
1-[4-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112888321
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine?
The IUPAC name of 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine (CID 174974532) is 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine.
What is the SMILES notation for 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine?
The canonical SMILES for 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine is C1CNCCN1.CN1CCN(c2ccc(Nc3nccc(N4CCN(c5ccc(C(N)=O)cc5)CC4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine?
The InChIKey is OCMIXXZVCCORLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O.C4H10N2/c1-31-12-14-32(15-13-31)23-8-4-21(5-9-23)29-26-28-11-10-24(30-26)34-18-16-33(17-19-34)22-6-2-20(3-7-22)25(27)35;1-2-6-4-3-5-1/h2-11H,12-19H2,1H3,(H2,27,35)(H,28,29,30);5-6H,1-4H2.
What are the key properties of 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine?
4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine has a molecular weight of 558.74 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine is sourced from PubChem (CID 174974532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).