1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone

C17H28N6O — CID 90248752

IUPAC1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Nc2cc(C(C)C)nc(N3CCN(C)CC3)n2)C1
InChIInChI=1S/C17H28N6O/c1-12(2)15-9-16(18-14-10-23(11-14)13(3)24)20-17(19-15)22-7-5-21(4)6-8-22/h9,12,14H,5-8,10-11H2,1-4H3,(H,18,19,20)
InChIKeyKGEPDUHMOPHINC-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.99
Rot. Bonds4

About 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone

1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone (PubChem CID 90248752) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone
PubChem CID90248752
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Nc2cc(C(C)C)nc(N3CCN(C)CC3)n2)C1
InChIInChI=1S/C17H28N6O/c1-12(2)15-9-16(18-14-10-23(11-14)13(3)24)20-17(19-15)22-7-5-21(4)6-8-22/h9,12,14H,5-8,10-11H2,1-4H3,(H,18,19,20)
InChIKeyKGEPDUHMOPHINC-UHFFFAOYSA-N
XLogP0.99
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone (CID 90248752) is 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone is CC(=O)N1CC(Nc2cc(C(C)C)nc(N3CCN(C)CC3)n2)C1.
What is the InChIKey of 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone?
The InChIKey is KGEPDUHMOPHINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-12(2)15-9-16(18-14-10-23(11-14)13(3)24)20-17(19-15)22-7-5-21(4)6-8-22/h9,12,14H,5-8,10-11H2,1-4H3,(H,18,19,20).
What are the key properties of 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone?
1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone has a molecular weight of 332.45 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-4-yl]amino]azetidin-1-yl]ethanone is sourced from PubChem (CID 90248752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).