(E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine

C21H25N7 — CID 136968599

IUPAC(E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine
SMILESCC1C/C(=N\c2cc(N3CCN(C)CC3)nc(C#Cc3ccccc3)n2)NN1
InChIInChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-7,15-16,25H,10-14H2,1-2H3,(H,22,23,24,26)
InChIKeyOBCZYEBJADVUPT-UHFFFAOYSA-N
MW375.48 g/mol
LogP1.54
Rot. Bonds2

About (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine

(E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine (PubChem CID 136968599) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine.

Molecular Properties

Compound Name(E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine
PubChem CID136968599
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name(E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine
SMILESCC1C/C(=N\c2cc(N3CCN(C)CC3)nc(C#Cc3ccccc3)n2)NN1
InChIInChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-7,15-16,25H,10-14H2,1-2H3,(H,22,23,24,26)
InChIKeyOBCZYEBJADVUPT-UHFFFAOYSA-N
XLogP1.54
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine
CID 137146950
N,4-dimethyl-6-(4-methylpiperazin-1-yl)-N-phenylpyrimidin-2-amine
CID 112913848
3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881001
1-methyl-4-(6-methyl-4-phenyl-2-pyridinyl)piperazine
CID 11010984
4-(chloromethyl)-2-(4-methylpiperazin-1-yl)quinoline
CID 61256156
(E)-6-cyclopropyl-N-[6-(4-methylpiperazin-1-yl)-2-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]pyrimidin-4-yl]diazinan-3-imine
CID 143436173
6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 99968574
N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
CID 138644146
4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 66741468
2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile
CID 63883709
4-(benzenesulfonylmethyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 1476659
2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334663

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine?
The IUPAC name of (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine (CID 136968599) is (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine.
What is the SMILES notation for (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine?
The canonical SMILES for (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine is CC1C/C(=N\c2cc(N3CCN(C)CC3)nc(C#Cc3ccccc3)n2)NN1.
What is the InChIKey of (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine?
The InChIKey is OBCZYEBJADVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-7,15-16,25H,10-14H2,1-2H3,(H,22,23,24,26).
What are the key properties of (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine?
(E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine has a molecular weight of 375.48 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine is sourced from PubChem (CID 136968599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).