1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone

C26H35N5O — CID 75111289

IUPAC1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCC2CC3CCN2CC3c2cc(-c3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C26H35N5O/c1-18-28-25(20-6-4-3-5-7-20)15-26(29-18)24-17-31-11-8-21(24)14-23(31)16-27-22-9-12-30(13-10-22)19(2)32/h3-7,15,21-24,27H,8-14,16-17H2,1-2H3
InChIKeyAMFUSBGNZHQRIT-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.23
Rot. Bonds5

About 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone

1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone (PubChem CID 75111289) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone
PubChem CID75111289
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCC2CC3CCN2CC3c2cc(-c3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C26H35N5O/c1-18-28-25(20-6-4-3-5-7-20)15-26(29-18)24-17-31-11-8-21(24)14-23(31)16-27-22-9-12-30(13-10-22)19(2)32/h3-7,15,21-24,27H,8-14,16-17H2,1-2H3
InChIKeyAMFUSBGNZHQRIT-UHFFFAOYSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone (CID 75111289) is 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NCC2CC3CCN2CC3c2cc(-c3ccccc3)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is AMFUSBGNZHQRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-18-28-25(20-6-4-3-5-7-20)15-26(29-18)24-17-31-11-8-21(24)14-23(31)16-27-22-9-12-30(13-10-22)19(2)32/h3-7,15,21-24,27H,8-14,16-17H2,1-2H3.
What are the key properties of 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 433.60 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 75111289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).