4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C23H28N8 — CID 142885734

IUPAC4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESC=C/C=N\n1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1C
InChIInChI=1S/C23H28N8/c1-5-11-25-31-18(3)22(17(2)28-31)21-10-12-24-23(27-21)26-19-6-8-20(9-7-19)30-15-13-29(4)14-16-30/h5-12H,1,13-16H2,2-4H3,(H,24,26,27)/b25-11-
InChIKeyQFWLBAHJBUOLFN-GATIEOLUSA-N
MW416.53 g/mol
LogP3.47
Rot. Bonds6

About 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 142885734) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID142885734
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESC=C/C=N\n1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1C
InChIInChI=1S/C23H28N8/c1-5-11-25-31-18(3)22(17(2)28-31)21-10-12-24-23(27-21)26-19-6-8-20(9-7-19)30-15-13-29(4)14-16-30/h5-12H,1,13-16H2,2-4H3,(H,24,26,27)/b25-11-
InChIKeyQFWLBAHJBUOLFN-GATIEOLUSA-N
XLogP3.47
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.47
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-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 142885736
4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10216381
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
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
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
4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 162719980
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
4-N-(2,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112902457
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109296654

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 142885734) is 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is C=C/C=N\n1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1C.
What is the InChIKey of 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is QFWLBAHJBUOLFN-GATIEOLUSA-N. The full InChI is InChI=1S/C23H28N8/c1-5-11-25-31-18(3)22(17(2)28-31)21-10-12-24-23(27-21)26-19-6-8-20(9-7-19)30-15-13-29(4)14-16-30/h5-12H,1,13-16H2,2-4H3,(H,24,26,27)/b25-11-.
What are the key properties of 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 416.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142885734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).