5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine

C29H40N6O2 — CID 139535431

IUPAC5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
SMILESCOc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1cnc(N(C)C2CC(C)(C)NC(C)(C)C2)cn1
InChIInChI=1S/C29H40N6O2/c1-28(2)14-22(15-29(3,4)33-28)34(5)26-18-30-24(17-31-26)23-11-10-20(13-25(23)36-6)21-16-32-35(19-21)27-9-7-8-12-37-27/h10-11,13,16-19,22,27,33H,7-9,12,14-15H2,1-6H3
InChIKeyISBWBCGVKZRJLQ-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.46
Rot. Bonds6

About 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine

5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine (PubChem CID 139535431) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
PubChem CID139535431
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC Name5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
SMILESCOc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1cnc(N(C)C2CC(C)(C)NC(C)(C)C2)cn1
InChIInChI=1S/C29H40N6O2/c1-28(2)14-22(15-29(3,4)33-28)34(5)26-18-30-24(17-31-26)23-11-10-20(13-25(23)36-6)21-16-32-35(19-21)27-9-7-8-12-37-27/h10-11,13,16-19,22,27,33H,7-9,12,14-15H2,1-6H3
InChIKeyISBWBCGVKZRJLQ-UHFFFAOYSA-N
XLogP5.46
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The IUPAC name of 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine (CID 139535431) is 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine.
What is the SMILES notation for 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The canonical SMILES for 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine is COc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1cnc(N(C)C2CC(C)(C)NC(C)(C)C2)cn1.
What is the InChIKey of 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The InChIKey is ISBWBCGVKZRJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-28(2)14-22(15-29(3,4)33-28)34(5)26-18-30-24(17-31-26)23-11-10-20(13-25(23)36-6)21-16-32-35(19-21)27-9-7-8-12-37-27/h10-11,13,16-19,22,27,33H,7-9,12,14-15H2,1-6H3.
What are the key properties of 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine has a molecular weight of 504.68 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine is sourced from PubChem (CID 139535431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).