2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C25H30N6O2 — CID 92565994

IUPAC2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2C)cc1
InChIInChI=1S/C25H30N6O2/c1-29-24(20(17-27-29)21-11-12-26-25(28-21)30-13-3-4-14-30)22-6-5-15-31(22)23(32)16-18-7-9-19(33-2)10-8-18/h7-12,17,22H,3-6,13-16H2,1-2H3/t22-/m1/s1
InChIKeyMMJYJHCSTNSVGD-JOCHJYFZSA-N
MW446.56 g/mol
LogP3.39
Rot. Bonds6

About 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92565994) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID92565994
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2C)cc1
InChIInChI=1S/C25H30N6O2/c1-29-24(20(17-27-29)21-11-12-26-25(28-21)30-13-3-4-14-30)22-6-5-15-31(22)23(32)16-18-7-9-19(33-2)10-8-18/h7-12,17,22H,3-6,13-16H2,1-2H3/t22-/m1/s1
InChIKeyMMJYJHCSTNSVGD-JOCHJYFZSA-N
XLogP3.39
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92560656
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-hydroxy-1-[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92577895
2-(4-methoxyphenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569574
2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825079
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-[2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110236368
2-(4-methoxyphenyl)-1-[2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]ethanone
CID 110218844
2-(4-methoxyphenyl)-1-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95838301
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-(4-methoxyphenyl)-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124955488
2-(4-methoxyphenyl)-1-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110104413

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 92565994) is 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is MMJYJHCSTNSVGD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-29-24(20(17-27-29)21-11-12-26-25(28-21)30-13-3-4-14-30)22-6-5-15-31(22)23(32)16-18-7-9-19(33-2)10-8-18/h7-12,17,22H,3-6,13-16H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 446.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92565994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).