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

C25H30N6O2 — CID 92566763

IUPAC2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCC[C@H]1c1nn(C)cc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C25H30N6O2/c1-29-17-19(20-11-12-26-25(27-20)30-13-5-6-14-30)24(28-29)21-9-7-15-31(21)23(32)16-18-8-3-4-10-22(18)33-2/h3-4,8,10-12,17,21H,5-7,9,13-16H2,1-2H3/t21-/m0/s1
InChIKeyLOIQXNIAQKRBHC-NRFANRHFSA-N
MW446.56 g/mol
LogP3.39
Rot. Bonds6

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

2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92566763) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID92566763
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCC[C@H]1c1nn(C)cc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C25H30N6O2/c1-29-17-19(20-11-12-26-25(27-20)30-13-5-6-14-30)24(28-29)21-9-7-15-31(21)23(32)16-18-8-3-4-10-22(18)33-2/h3-4,8,10-12,17,21H,5-7,9,13-16H2,1-2H3/t21-/m0/s1
InChIKeyLOIQXNIAQKRBHC-NRFANRHFSA-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-(2-methoxyphenyl)-1-[(2S)-2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]ethanone
CID 95850362
2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 92566757
(3-methoxyphenyl)-[2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110236146
1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 92566750
(2S)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 92582613
1-[2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 110236128
[(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 92566736
2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92565994
[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 124910301
2-cyclopentyl-1-[(3R)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 92566682
2-[5-[(2R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol
CID 92601869
3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 110236140

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone (CID 92566763) is 2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone is COc1ccccc1CC(=O)N1CCC[C@H]1c1nn(C)cc1-c1ccnc(N2CCCC2)n1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is LOIQXNIAQKRBHC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-29-17-19(20-11-12-26-25(27-20)30-13-5-6-14-30)24(28-29)21-9-7-15-31(21)23(32)16-18-8-3-4-10-22(18)33-2/h3-4,8,10-12,17,21H,5-7,9,13-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-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-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92566763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).