1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone

C22H31N7O — CID 167528622

IUPAC1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(NC3CNCC(C)C3)cc(-c3cnccn3)n2)CCC1C
InChIInChI=1S/C22H31N7O/c1-14-8-18(11-24-10-14)26-21-9-19(20-12-23-6-7-25-20)27-22(28-21)17-5-4-15(2)29(13-17)16(3)30/h6-7,9,12,14-15,17-18,24H,4-5,8,10-11,13H2,1-3H3,(H,26,27,28)
InChIKeyNPIBSZJCSFSWQF-UHFFFAOYSA-N
MW409.54 g/mol
LogP2.46
Rot. Bonds4

About 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone

1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 167528622) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID167528622
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(NC3CNCC(C)C3)cc(-c3cnccn3)n2)CCC1C
InChIInChI=1S/C22H31N7O/c1-14-8-18(11-24-10-14)26-21-9-19(20-12-23-6-7-25-20)27-22(28-21)17-5-4-15(2)29(13-17)16(3)30/h6-7,9,12,14-15,17-18,24H,4-5,8,10-11,13H2,1-3H3,(H,26,27,28)
InChIKeyNPIBSZJCSFSWQF-UHFFFAOYSA-N
XLogP2.46
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone (CID 167528622) is 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CC(c2nc(NC3CNCC(C)C3)cc(-c3cnccn3)n2)CCC1C.
What is the InChIKey of 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is NPIBSZJCSFSWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-14-8-18(11-24-10-14)26-21-9-19(20-12-23-6-7-25-20)27-22(28-21)17-5-4-15(2)29(13-17)16(3)30/h6-7,9,12,14-15,17-18,24H,4-5,8,10-11,13H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone?
1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 409.54 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[4-[(5-methylpiperidin-3-yl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167528622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).