4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one

C15H22N8O — CID 164595845

IUPAC4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one
SMILESCC(=O)CCNc1nc(N2CCN(C)CC2)nc(-n2cccn2)n1
InChIInChI=1S/C15H22N8O/c1-12(24)4-6-16-13-18-14(22-10-8-21(2)9-11-22)20-15(19-13)23-7-3-5-17-23/h3,5,7H,4,6,8-11H2,1-2H3,(H,16,18,19,20)
InChIKeyJZRDRYUZTRWXSK-UHFFFAOYSA-N
MW330.40 g/mol
LogP0.20
Rot. Bonds6

About 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one

4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one (PubChem CID 164595845) has the molecular formula C15H22N8O and a molecular weight of 330.40 g/mol. Its IUPAC name is 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one.

Molecular Properties

Compound Name4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one
PubChem CID164595845
Molecular FormulaC15H22N8O
Molecular Weight330.40 g/mol
Exact Mass330.19
IUPAC Name4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one
SMILESCC(=O)CCNc1nc(N2CCN(C)CC2)nc(-n2cccn2)n1
InChIInChI=1S/C15H22N8O/c1-12(24)4-6-16-13-18-14(22-10-8-21(2)9-11-22)20-15(19-13)23-7-3-5-17-23/h3,5,7H,4,6,8-11H2,1-2H3,(H,16,18,19,20)
InChIKeyJZRDRYUZTRWXSK-UHFFFAOYSA-N
XLogP0.20
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one?
The IUPAC name of 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one (CID 164595845) is 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one.
What is the SMILES notation for 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one?
The canonical SMILES for 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one is CC(=O)CCNc1nc(N2CCN(C)CC2)nc(-n2cccn2)n1.
What is the InChIKey of 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one?
The InChIKey is JZRDRYUZTRWXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N8O/c1-12(24)4-6-16-13-18-14(22-10-8-21(2)9-11-22)20-15(19-13)23-7-3-5-17-23/h3,5,7H,4,6,8-11H2,1-2H3,(H,16,18,19,20).
What are the key properties of 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one?
4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one has a molecular weight of 330.40 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylpiperazin-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]butan-2-one is sourced from PubChem (CID 164595845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).