2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole

C29H27N9S — CID 25190217

IUPAC2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6nccs6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C29H27N9S/c1-19-31-29-32-25(24(18-38(29)36-19)21-5-3-2-4-6-21)22-9-7-20(8-10-22)17-37-14-11-23(12-15-37)26-33-27(35-34-26)28-30-13-16-39-28/h2-10,13,16,18,23H,11-12,14-15,17H2,1H3,(H,33,34,35)
InChIKeyWELWRBPANJAEMX-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.39
Rot. Bonds6

About 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole

2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 25190217) has the molecular formula C29H27N9S and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID25190217
Molecular FormulaC29H27N9S
Molecular Weight533.67 g/mol
Exact Mass533.21
IUPAC Name2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6nccs6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C29H27N9S/c1-19-31-29-32-25(24(18-38(29)36-19)21-5-3-2-4-6-21)22-9-7-20(8-10-22)17-37-14-11-23(12-15-37)26-33-27(35-34-26)28-30-13-16-39-28/h2-10,13,16,18,23H,11-12,14-15,17H2,1H3,(H,33,34,35)
InChIKeyWELWRBPANJAEMX-UHFFFAOYSA-N
XLogP5.39
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole (CID 25190217) is 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6nccs6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is WELWRBPANJAEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9S/c1-19-31-29-32-25(24(18-38(29)36-19)21-5-3-2-4-6-21)22-9-7-20(8-10-22)17-37-14-11-23(12-15-37)26-33-27(35-34-26)28-30-13-16-39-28/h2-10,13,16,18,23H,11-12,14-15,17H2,1H3,(H,33,34,35).
What are the key properties of 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole?
2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 533.67 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 25190217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).