[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

C23H28N8O2 — CID 90600269

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)CC1
InChIInChI=1S/C23H28N8O2/c1-33-20-5-3-2-4-19(20)28-10-12-30(13-11-28)23(32)18-6-8-29(9-7-18)21-14-22(26-16-25-21)31-17-24-15-27-31/h2-5,14-18H,6-13H2,1H3
InChIKeyPXYOCERPYIBGOS-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.63
Rot. Bonds5

About [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 90600269) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID90600269
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)CC1
InChIInChI=1S/C23H28N8O2/c1-33-20-5-3-2-4-19(20)28-10-12-30(13-11-28)23(32)18-6-8-29(9-7-18)21-14-22(26-16-25-21)31-17-24-15-27-31/h2-5,14-18H,6-13H2,1H3
InChIKeyPXYOCERPYIBGOS-UHFFFAOYSA-N
XLogP1.63
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600565
(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600537
4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 90600459
(4-methylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600249
(4-ethylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600260
1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 90600458
(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600251
[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 90601308
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600394

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (CID 90600269) is [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is COc1ccccc1N1CCN(C(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is PXYOCERPYIBGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-33-20-5-3-2-4-19(20)28-10-12-30(13-11-28)23(32)18-6-8-29(9-7-18)21-14-22(26-16-25-21)31-17-24-15-27-31/h2-5,14-18H,6-13H2,1H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 448.53 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 90600269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).