1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone

C31H36N12O — CID 118364786

IUPAC1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc(N4CCCC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIInChI=1S/C31H36N12O/c1-22(44)41-12-10-40(11-13-41)18-23-5-7-25(8-6-23)26-14-33-31(34-15-26)42-9-3-4-24(19-42)20-43-30-29(37-38-43)32-17-28(36-30)27-16-35-39(2)21-27/h5-8,14-17,21,24H,3-4,9-13,18-20H2,1-2H3
InChIKeyPYFMYJADIZTTGB-UHFFFAOYSA-N
MW592.71 g/mol
LogP2.66
Rot. Bonds7

About 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 118364786) has the molecular formula C31H36N12O and a molecular weight of 592.71 g/mol. Its IUPAC name is 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID118364786
Molecular FormulaC31H36N12O
Molecular Weight592.71 g/mol
Exact Mass592.31
IUPAC Name1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc(N4CCCC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIInChI=1S/C31H36N12O/c1-22(44)41-12-10-40(11-13-41)18-23-5-7-25(8-6-23)26-14-33-31(34-15-26)42-9-3-4-24(19-42)20-43-30-29(37-38-43)32-17-28(36-30)27-16-35-39(2)21-27/h5-8,14-17,21,24H,3-4,9-13,18-20H2,1-2H3
InChIKeyPYFMYJADIZTTGB-UHFFFAOYSA-N
XLogP2.66
TPSA126.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 118364786) is 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-c3cnc(N4CCCC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is PYFMYJADIZTTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N12O/c1-22(44)41-12-10-40(11-13-41)18-23-5-7-25(8-6-23)26-14-33-31(34-15-26)42-9-3-4-24(19-42)20-43-30-29(37-38-43)32-17-28(36-30)27-16-35-39(2)21-27/h5-8,14-17,21,24H,3-4,9-13,18-20H2,1-2H3.
What are the key properties of 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 592.71 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118364786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).