5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

C30H28N8 — CID 68758163

IUPAC5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc6ncccc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C30H28N8/c1-20-32-30-34-27(25(19-38(30)36-20)22-6-3-2-4-7-22)23-11-9-21(10-12-23)18-37-16-13-24(14-17-37)28-33-26-8-5-15-31-29(26)35-28/h2-12,15,19,24H,13-14,16-18H2,1H3,(H,31,33,35)
InChIKeyHSEYVRLNEKZLLK-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.42
Rot. Bonds5

About 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68758163) has the molecular formula C30H28N8 and a molecular weight of 500.61 g/mol. Its IUPAC name is 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68758163
Molecular FormulaC30H28N8
Molecular Weight500.61 g/mol
Exact Mass500.24
IUPAC Name5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc6ncccc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C30H28N8/c1-20-32-30-34-27(25(19-38(30)36-20)22-6-3-2-4-7-22)23-11-9-21(10-12-23)18-37-16-13-24(14-17-37)28-33-26-8-5-15-31-29(26)35-28/h2-12,15,19,24H,13-14,16-18H2,1H3,(H,31,33,35)
InChIKeyHSEYVRLNEKZLLK-UHFFFAOYSA-N
XLogP5.42
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68758163) is 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(-c3ccc(CN4CCC(c5nc6ncccc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HSEYVRLNEKZLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8/c1-20-32-30-34-27(25(19-38(30)36-20)22-6-3-2-4-7-22)23-11-9-21(10-12-23)18-37-16-13-24(14-17-37)28-33-26-8-5-15-31-29(26)35-28/h2-12,15,19,24H,13-14,16-18H2,1H3,(H,31,33,35).
What are the key properties of 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 500.61 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68758163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).