N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide

C29H33N7O2 — CID 166983004

IUPACN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNC(=O)c1ccccc1
InChIInChI=1S/C29H33N7O2/c1-19-13-22(14-20(2)25(19)16-32-28(37)21-7-5-4-6-8-21)26-17-31-27(30)29(34-26)38-24-15-33-36(18-24)23-9-11-35(3)12-10-23/h4-8,13-15,17-18,23H,9-12,16H2,1-3H3,(H2,30,31)(H,32,37)
InChIKeyOQYILHVSSAEOKR-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.53
Rot. Bonds7

About N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide

N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide (PubChem CID 166983004) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide
PubChem CID166983004
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC NameN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNC(=O)c1ccccc1
InChIInChI=1S/C29H33N7O2/c1-19-13-22(14-20(2)25(19)16-32-28(37)21-7-5-4-6-8-21)26-17-31-27(30)29(34-26)38-24-15-33-36(18-24)23-9-11-35(3)12-10-23/h4-8,13-15,17-18,23H,9-12,16H2,1-3H3,(H2,30,31)(H,32,37)
InChIKeyOQYILHVSSAEOKR-UHFFFAOYSA-N
XLogP4.53
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide?
The IUPAC name of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide (CID 166983004) is N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNC(=O)c1ccccc1.
What is the InChIKey of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide?
The InChIKey is OQYILHVSSAEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-19-13-22(14-20(2)25(19)16-32-28(37)21-7-5-4-6-8-21)26-17-31-27(30)29(34-26)38-24-15-33-36(18-24)23-9-11-35(3)12-10-23/h4-8,13-15,17-18,23H,9-12,16H2,1-3H3,(H2,30,31)(H,32,37).
What are the key properties of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide?
N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide has a molecular weight of 511.63 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]benzamide is sourced from PubChem (CID 166983004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).