N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

C25H26N6O3 — CID 653614

IUPACN-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1OC
InChIInChI=1S/C25H26N6O3/c1-33-21-9-8-19(14-22(21)34-2)28-24(32)18-10-12-30(13-11-18)23-15-20(17-6-4-3-5-7-17)29-25-26-16-27-31(23)25/h3-9,14-16,18H,10-13H2,1-2H3,(H,28,32)
InChIKeySLIVLYWWPZBMFM-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.66
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (PubChem CID 653614) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
PubChem CID653614
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1OC
InChIInChI=1S/C25H26N6O3/c1-33-21-9-8-19(14-22(21)34-2)28-24(32)18-10-12-30(13-11-18)23-15-20(17-6-4-3-5-7-17)29-25-26-16-27-31(23)25/h3-9,14-16,18H,10-13H2,1-2H3,(H,28,32)
InChIKeySLIVLYWWPZBMFM-UHFFFAOYSA-N
XLogP3.66
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (CID 653614) is N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The InChIKey is SLIVLYWWPZBMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-33-21-9-8-19(14-22(21)34-2)28-24(32)18-10-12-30(13-11-18)23-15-20(17-6-4-3-5-7-17)29-25-26-16-27-31(23)25/h3-9,14-16,18H,10-13H2,1-2H3,(H,28,32).
What are the key properties of N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 653614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).