2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine

C20H31N7 — CID 70705114

IUPAC2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine
SMILESCc1cnc(C)c(N2CCC(c3nnc(CN4CCCCC4)n3C)CC2)n1
InChIInChI=1S/C20H31N7/c1-15-13-21-16(2)19(22-15)27-11-7-17(8-12-27)20-24-23-18(25(20)3)14-26-9-5-4-6-10-26/h13,17H,4-12,14H2,1-3H3
InChIKeyYJMDHHWHFAMZED-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.59
Rot. Bonds4

About 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine

2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine (PubChem CID 70705114) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine.

Molecular Properties

Compound Name2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine
PubChem CID70705114
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC Name2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine
SMILESCc1cnc(C)c(N2CCC(c3nnc(CN4CCCCC4)n3C)CC2)n1
InChIInChI=1S/C20H31N7/c1-15-13-21-16(2)19(22-15)27-11-7-17(8-12-27)20-24-23-18(25(20)3)14-26-9-5-4-6-10-26/h13,17H,4-12,14H2,1-3H3
InChIKeyYJMDHHWHFAMZED-UHFFFAOYSA-N
XLogP2.59
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine?
The IUPAC name of 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine (CID 70705114) is 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine.
What is the SMILES notation for 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine?
The canonical SMILES for 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine is Cc1cnc(C)c(N2CCC(c3nnc(CN4CCCCC4)n3C)CC2)n1.
What is the InChIKey of 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine?
The InChIKey is YJMDHHWHFAMZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-15-13-21-16(2)19(22-15)27-11-7-17(8-12-27)20-24-23-18(25(20)3)14-26-9-5-4-6-10-26/h13,17H,4-12,14H2,1-3H3.
What are the key properties of 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine?
2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine has a molecular weight of 369.52 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine is sourced from PubChem (CID 70705114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).