4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C26H36N8 — CID 142885736

IUPAC4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCC/C=N\n1nc(CCCC)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1C
InChIInChI=1S/C26H36N8/c1-5-7-8-24-25(20(3)34(31-24)28-14-6-2)23-13-15-27-26(30-23)29-21-9-11-22(12-10-21)33-18-16-32(4)17-19-33/h9-15H,5-8,16-19H2,1-4H3,(H,27,29,30)/b28-14-
InChIKeyPMLQJLMGVGDMNL-MUXKCCDJSA-N
MW460.63 g/mol
LogP4.73
Rot. Bonds9

About 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 142885736) has the molecular formula C26H36N8 and a molecular weight of 460.63 g/mol. Its IUPAC name is 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID142885736
Molecular FormulaC26H36N8
Molecular Weight460.63 g/mol
Exact Mass460.31
IUPAC Name4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCC/C=N\n1nc(CCCC)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1C
InChIInChI=1S/C26H36N8/c1-5-7-8-24-25(20(3)34(31-24)28-14-6-2)23-13-15-27-26(30-23)29-21-9-11-22(12-10-21)33-18-16-32(4)17-19-33/h9-15H,5-8,16-19H2,1-4H3,(H,27,29,30)/b28-14-
InChIKeyPMLQJLMGVGDMNL-MUXKCCDJSA-N
XLogP4.73
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 142885734
4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10216381
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109296654
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 162719980
2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901856
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134

Frequently Asked Questions

What is the IUPAC name of 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 142885736) is 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CC/C=N\n1nc(CCCC)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1C.
What is the InChIKey of 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is PMLQJLMGVGDMNL-MUXKCCDJSA-N. The full InChI is InChI=1S/C26H36N8/c1-5-7-8-24-25(20(3)34(31-24)28-14-6-2)23-13-15-27-26(30-23)29-21-9-11-22(12-10-21)33-18-16-32(4)17-19-33/h9-15H,5-8,16-19H2,1-4H3,(H,27,29,30)/b28-14-.
What are the key properties of 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 460.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142885736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).