2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone

C24H30N6O — CID 163808499

IUPAC2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
SMILESCNc1ncc(-c2cc(C)ccc2N2CCN(C(=O)Cn3cc(C)cc3C)CC2)cn1
InChIInChI=1S/C24H30N6O/c1-17-5-6-22(21(12-17)20-13-26-24(25-4)27-14-20)28-7-9-29(10-8-28)23(31)16-30-15-18(2)11-19(30)3/h5-6,11-15H,7-10,16H2,1-4H3,(H,25,26,27)
InChIKeyZMTXRDCMJAVSGQ-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.26
Rot. Bonds5

About 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone

2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 163808499) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID163808499
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
SMILESCNc1ncc(-c2cc(C)ccc2N2CCN(C(=O)Cn3cc(C)cc3C)CC2)cn1
InChIInChI=1S/C24H30N6O/c1-17-5-6-22(21(12-17)20-13-26-24(25-4)27-14-20)28-7-9-29(10-8-28)23(31)16-30-15-18(2)11-19(30)3/h5-6,11-15H,7-10,16H2,1-4H3,(H,25,26,27)
InChIKeyZMTXRDCMJAVSGQ-UHFFFAOYSA-N
XLogP3.26
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]propanamide
CID 90309892
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(2-ethoxypyrimidin-5-yl)phenyl]piperazin-1-yl]ethanone
CID 59564527
1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone
CID 91005138
3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 91482060
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
CID 91199354
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381
1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 68761984
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrimidin-2-one
CID 132971329
1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 59564464
1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 59564336
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113079456

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone (CID 163808499) is 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone is CNc1ncc(-c2cc(C)ccc2N2CCN(C(=O)Cn3cc(C)cc3C)CC2)cn1.
What is the InChIKey of 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZMTXRDCMJAVSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-17-5-6-22(21(12-17)20-13-26-24(25-4)27-14-20)28-7-9-29(10-8-28)23(31)16-30-15-18(2)11-19(30)3/h5-6,11-15H,7-10,16H2,1-4H3,(H,25,26,27).
What are the key properties of 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone?
2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 418.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 163808499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).