1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one

C21H35N5O2 — CID 155509292

IUPAC1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCC(C(O)CN2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C21H35N5O2/c1-17(2)4-5-20(28)25-10-6-18(7-11-25)19(27)16-24-12-14-26(15-13-24)21-22-8-3-9-23-21/h3,8-9,17-19,27H,4-7,10-16H2,1-2H3
InChIKeyMXOADZRYGBSHJL-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.63
Rot. Bonds7

About 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one

1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 155509292) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one
PubChem CID155509292
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCC(C(O)CN2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C21H35N5O2/c1-17(2)4-5-20(28)25-10-6-18(7-11-25)19(27)16-24-12-14-26(15-13-24)21-22-8-3-9-23-21/h3,8-9,17-19,27H,4-7,10-16H2,1-2H3
InChIKeyMXOADZRYGBSHJL-UHFFFAOYSA-N
XLogP1.63
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

1-cyclohexyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 104752458
1-(4-aminopiperidin-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 39311838
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
1-butanoyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 55931675
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 119827988
2-methyl-3-(methylamino)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;dihydrochloride
CID 119873276
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
2-(cyclopropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671657
1-cyclopentyl-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-2-ol
CID 154754238
3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 97189893

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one (CID 155509292) is 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CCC(C(O)CN2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is MXOADZRYGBSHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-17(2)4-5-20(28)25-10-6-18(7-11-25)19(27)16-24-12-14-26(15-13-24)21-22-8-3-9-23-21/h3,8-9,17-19,27H,4-7,10-16H2,1-2H3.
What are the key properties of 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one?
1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 389.54 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 155509292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).