2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone

C27H35N7O2 — CID 59564488

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3cnc(N4CCC(O)CC4)nc3)CC2C)n1
InChIInChI=1S/C27H35N7O2/c1-19-14-20(2)34(30-19)18-26(36)33-13-12-32(17-21(33)3)25-7-5-4-6-24(25)22-15-28-27(29-16-22)31-10-8-23(35)9-11-31/h4-7,14-16,21,23,35H,8-13,17-18H2,1-3H3
InChIKeyPGNONKJFGSRNMP-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.66
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 59564488) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID59564488
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3cnc(N4CCC(O)CC4)nc3)CC2C)n1
InChIInChI=1S/C27H35N7O2/c1-19-14-20(2)34(30-19)18-26(36)33-13-12-32(17-21(33)3)25-7-5-4-6-24(25)22-15-28-27(29-16-22)31-10-8-23(35)9-11-31/h4-7,14-16,21,23,35H,8-13,17-18H2,1-3H3
InChIKeyPGNONKJFGSRNMP-UHFFFAOYSA-N
XLogP2.66
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[4-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139347
CID 140749041
CID 140749041
4-(2,2-Dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168278348
4-(2,2-Dimethylpropyl)-1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]piperazin-2-one
CID 168278376
9-(4,6-Dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 56970209
1-[[4-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 168270537
4-Ethyl-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168292819
1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 118396056
1-{(R)-4-[2-(2-Dimethylamino-pyrimidin-5-yl)-5-trifluoromethyl-1,2,3,4-tetrahydro-isoquinolin-8-yl]-2-methyl-piperazin-1-yl}-2-(3-methyl-pyrazol-1-yl)-ethanone
CID 118396092
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396123
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396130
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396138

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone (CID 59564488) is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3cnc(N4CCC(O)CC4)nc3)CC2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is PGNONKJFGSRNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-19-14-20(2)34(30-19)18-26(36)33-13-12-32(17-21(33)3)25-7-5-4-6-24(25)22-15-28-27(29-16-22)31-10-8-23(35)9-11-31/h4-7,14-16,21,23,35H,8-13,17-18H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 489.62 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 59564488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).