6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine

C22H28N7+ — CID 91155794

IUPAC6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CC[N+](C)(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIInChI=1S/C22H28N7/c1-17-15-21(27-26-17)24-20-16-22(28-11-13-29(2,3)14-12-28)25-19(23-20)10-9-18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3,(H2,23,24,25,26,27)/q+1
InChIKeyYAFIIPNEIPHQSA-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.32
Rot. Bonds5

About 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine

6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine (PubChem CID 91155794) has the molecular formula C22H28N7+ and a molecular weight of 390.52 g/mol. Its IUPAC name is 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
PubChem CID91155794
Molecular FormulaC22H28N7+
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CC[N+](C)(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIInChI=1S/C22H28N7/c1-17-15-21(27-26-17)24-20-16-22(28-11-13-29(2,3)14-12-28)25-19(23-20)10-9-18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3,(H2,23,24,25,26,27)/q+1
InChIKeyYAFIIPNEIPHQSA-UHFFFAOYSA-N
XLogP3.32
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
CID 67429194
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
CID 157423005
4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-(2-morpholin-4-ylethyl)-2-(2-phenylethenyl)pyrimidine-4,6-diamine
CID 91499361
N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
CID 91544778
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084
4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-2-(2-phenylethenyl)pyrimidine-4,5-diamine
CID 66738881
4-(benzenesulfonyl)-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyridin-2-amine
CID 144988154
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 58571305

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine?
The IUPAC name of 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine (CID 91155794) is 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CC[N+](C)(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1.
What is the InChIKey of 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine?
The InChIKey is YAFIIPNEIPHQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N7/c1-17-15-21(27-26-17)24-20-16-22(28-11-13-29(2,3)14-12-28)25-19(23-20)10-9-18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3,(H2,23,24,25,26,27)/q+1.
What are the key properties of 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine?
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine has a molecular weight of 390.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine is sourced from PubChem (CID 91155794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).