5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C23H30N6 — CID 118471149

IUPAC5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3ccc(N4CCCCC4)cc3)C2)n2ncnc2n1
InChIInChI=1S/C23H30N6/c1-18-14-22(29-23(26-18)24-17-25-29)20-6-5-11-27(16-20)15-19-7-9-21(10-8-19)28-12-3-2-4-13-28/h7-10,14,17,20H,2-6,11-13,15-16H2,1H3
InChIKeyXMNJORYGCIICBR-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.80
Rot. Bonds4

About 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118471149) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID118471149
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C2CCCN(Cc3ccc(N4CCCCC4)cc3)C2)n2ncnc2n1
InChIInChI=1S/C23H30N6/c1-18-14-22(29-23(26-18)24-17-25-29)20-6-5-11-27(16-20)15-19-7-9-21(10-8-19)28-12-3-2-4-13-28/h7-10,14,17,20H,2-6,11-13,15-16H2,1H3
InChIKeyXMNJORYGCIICBR-UHFFFAOYSA-N
XLogP3.80
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118479679
7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 160958612
7-[1-[[4-(2-chlorophenyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471363
7-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471737
7-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118472513
7-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471194
7-[1-[(4-ethyl-2-methylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162112785
7-[1-[(1-ethylindol-6-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471481
7-[1-[[3-(4-chlorophenyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471119
7-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118472341
5-methyl-7-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471548
7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471112

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118471149) is 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C2CCCN(Cc3ccc(N4CCCCC4)cc3)C2)n2ncnc2n1.
What is the InChIKey of 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XMNJORYGCIICBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-18-14-22(29-23(26-18)24-17-25-29)20-6-5-11-27(16-20)15-19-7-9-21(10-8-19)28-12-3-2-4-13-28/h7-10,14,17,20H,2-6,11-13,15-16H2,1H3.
What are the key properties of 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 390.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118471149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).