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

C23H28Cl2N6 — CID 139535579

IUPAC5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
SMILESCN(c1cnc(-c2cc(Cl)c(-c3cn[nH]c3)cc2Cl)cn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H28Cl2N6/c1-22(2)8-15(9-23(3,4)30-22)31(5)21-13-26-20(12-27-21)17-7-18(24)16(6-19(17)25)14-10-28-29-11-14/h6-7,10-13,15,30H,8-9H2,1-5H3,(H,28,29)
InChIKeyBEMFMPBESBUDOW-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.59
Rot. Bonds4

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

5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine (PubChem CID 139535579) has the molecular formula C23H28Cl2N6 and a molecular weight of 459.43 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
PubChem CID139535579
Molecular FormulaC23H28Cl2N6
Molecular Weight459.43 g/mol
Exact Mass458.18
IUPAC Name5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine
SMILESCN(c1cnc(-c2cc(Cl)c(-c3cn[nH]c3)cc2Cl)cn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H28Cl2N6/c1-22(2)8-15(9-23(3,4)30-22)31(5)21-13-26-20(12-27-21)17-7-18(24)16(6-19(17)25)14-10-28-29-11-14/h6-7,10-13,15,30H,8-9H2,1-5H3,(H,28,29)
InChIKeyBEMFMPBESBUDOW-UHFFFAOYSA-N
XLogP5.59
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The IUPAC name of 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine (CID 139535579) is 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine.
What is the SMILES notation for 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The canonical SMILES for 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine is CN(c1cnc(-c2cc(Cl)c(-c3cn[nH]c3)cc2Cl)cn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
The InChIKey is BEMFMPBESBUDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N6/c1-22(2)8-15(9-23(3,4)30-22)31(5)21-13-26-20(12-27-21)17-7-18(24)16(6-19(17)25)14-10-28-29-11-14/h6-7,10-13,15,30H,8-9H2,1-5H3,(H,28,29).
What are the key properties of 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine?
5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine has a molecular weight of 459.43 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dichloro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazin-2-amine is sourced from PubChem (CID 139535579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).