N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

C22H28N6O2 — CID 3227327

IUPACN-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCCCc1cc(N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)n2ncnc2n1
InChIInChI=1S/C22H28N6O2/c1-3-4-18-13-20(28-22(26-18)24-15-25-28)27-11-9-17(10-12-27)21(29)23-14-16-5-7-19(30-2)8-6-16/h5-8,13,15,17H,3-4,9-12,14H2,1-2H3,(H,23,29)
InChIKeyXRZWDPVSNRWFDF-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.62
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (PubChem CID 3227327) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
PubChem CID3227327
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCCCc1cc(N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)n2ncnc2n1
InChIInChI=1S/C22H28N6O2/c1-3-4-18-13-20(28-22(26-18)24-15-25-28)27-11-9-17(10-12-27)21(29)23-14-16-5-7-19(30-2)8-6-16/h5-8,13,15,17H,3-4,9-12,14H2,1-2H3,(H,23,29)
InChIKeyXRZWDPVSNRWFDF-UHFFFAOYSA-N
XLogP2.62
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (CID 3227327) is N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is CCCc1cc(N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)n2ncnc2n1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The InChIKey is XRZWDPVSNRWFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-4-18-13-20(28-22(26-18)24-15-25-28)27-11-9-17(10-12-27)21(29)23-14-16-5-7-19(30-2)8-6-16/h5-8,13,15,17H,3-4,9-12,14H2,1-2H3,(H,23,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3227327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).