N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine

C21H27N7 — CID 78894809

IUPACN-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
SMILESCc1ccc(-c2[nH]ncc2CNCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H27N7/c1-17-3-5-18(6-4-17)20-19(16-25-26-20)15-22-9-10-27-11-13-28(14-12-27)21-23-7-2-8-24-21/h2-8,16,22H,9-15H2,1H3,(H,25,26)
InChIKeyQKSWJROYIALGQY-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.09
Rot. Bonds7

About N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine

N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine (PubChem CID 78894809) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
PubChem CID78894809
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC NameN-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
SMILESCc1ccc(-c2[nH]ncc2CNCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H27N7/c1-17-3-5-18(6-4-17)20-19(16-25-26-20)15-22-9-10-27-11-13-28(14-12-27)21-23-7-2-8-24-21/h2-8,16,22H,9-15H2,1H3,(H,25,26)
InChIKeyQKSWJROYIALGQY-UHFFFAOYSA-N
XLogP2.09
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 5167963
2-(4-methylpiperidin-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 119126724
2-piperidin-1-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 61068727
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-yn-1-amine
CID 62575755
N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-N'-(5-methyl-2-pyridinyl)propane-1,3-diamine
CID 131926386
1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
CID 154775293
N-(2-methoxyethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 62575110
1-[3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylamino]propyl]piperidin-4-ol
CID 110929429
(2S)-1-[4-[[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95272346
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111245153
3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 78832057

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine (CID 78894809) is N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine is Cc1ccc(-c2[nH]ncc2CNCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine?
The InChIKey is QKSWJROYIALGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-17-3-5-18(6-4-17)20-19(16-25-26-20)15-22-9-10-27-11-13-28(14-12-27)21-23-7-2-8-24-21/h2-8,16,22H,9-15H2,1H3,(H,25,26).
What are the key properties of N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine?
N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine has a molecular weight of 377.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 78894809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).