2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C25H30N6O — CID 92560656

IUPAC2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2C)c1
InChIInChI=1S/C25H30N6O/c1-18-7-5-8-19(15-18)16-23(32)31-14-6-9-22(31)24-20(17-27-29(24)2)21-10-11-26-25(28-21)30-12-3-4-13-30/h5,7-8,10-11,15,17,22H,3-4,6,9,12-14,16H2,1-2H3/t22-/m0/s1
InChIKeyYFMCQAMURLXTMF-QFIPXVFZSA-N
MW430.56 g/mol
LogP3.69
Rot. Bonds5

About 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone

2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92560656) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID92560656
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2C)c1
InChIInChI=1S/C25H30N6O/c1-18-7-5-8-19(15-18)16-23(32)31-14-6-9-22(31)24-20(17-27-29(24)2)21-10-11-26-25(28-21)30-12-3-4-13-30/h5,7-8,10-11,15,17,22H,3-4,6,9,12-14,16H2,1-2H3/t22-/m0/s1
InChIKeyYFMCQAMURLXTMF-QFIPXVFZSA-N
XLogP3.69
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92560655
2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92565994
2-hydroxy-1-[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92577895
2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 92566757
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 110236140
2-(3-methylphenyl)-1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 92560694
2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 92566763
1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 92557725
1-[2-[5-(3-methyl-1,2-oxazol-5-yl)-2-propylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 110218525
[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 110151146
2-(3-methylphenyl)-1-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906354

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 92560656) is 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone is Cc1cccc(CC(=O)N2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2C)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is YFMCQAMURLXTMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N6O/c1-18-7-5-8-19(15-18)16-23(32)31-14-6-9-22(31)24-20(17-27-29(24)2)21-10-11-26-25(28-21)30-12-3-4-13-30/h5,7-8,10-11,15,17,22H,3-4,6,9,12-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 430.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92560656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).