[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone

C23H28N6O2 — CID 92589335

IUPAC[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCCc1ncc(CN2CCC[C@H](C(=O)c3cnn(-c4ccc(OC)cc4)c3N)C2)cn1
InChIInChI=1S/C23H28N6O2/c1-3-21-25-11-16(12-26-21)14-28-10-4-5-17(15-28)22(30)20-13-27-29(23(20)24)18-6-8-19(31-2)9-7-18/h6-9,11-13,17H,3-5,10,14-15,24H2,1-2H3/t17-/m0/s1
InChIKeySOZDEZCGQXFZGC-KRWDZBQOSA-N
MW420.52 g/mol
LogP2.91
Rot. Bonds7

About [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone

[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (PubChem CID 92589335) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
PubChem CID92589335
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
SMILESCCc1ncc(CN2CCC[C@H](C(=O)c3cnn(-c4ccc(OC)cc4)c3N)C2)cn1
InChIInChI=1S/C23H28N6O2/c1-3-21-25-11-16(12-26-21)14-28-10-4-5-17(15-28)22(30)20-13-27-29(23(20)24)18-6-8-19(31-2)9-7-18/h6-9,11-13,17H,3-5,10,14-15,24H2,1-2H3/t17-/m0/s1
InChIKeySOZDEZCGQXFZGC-KRWDZBQOSA-N
XLogP2.91
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[(3R)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 92548944
1-[(3R)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 92597097
1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one
CID 92597106
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanone
CID 110239771
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanone
CID 110239760
[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 42122412
1-[(3R)-3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-2-methoxyethanone
CID 92610733
N-[4-[3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 110239763
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
1-[(3R)-3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 92610978
1-[(3R)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 92605607
[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45220380

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone (CID 92589335) is [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is CCc1ncc(CN2CCC[C@H](C(=O)c3cnn(-c4ccc(OC)cc4)c3N)C2)cn1.
What is the InChIKey of [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is SOZDEZCGQXFZGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-3-21-25-11-16(12-26-21)14-28-10-4-5-17(15-28)22(30)20-13-27-29(23(20)24)18-6-8-19(31-2)9-7-18/h6-9,11-13,17H,3-5,10,14-15,24H2,1-2H3/t17-/m0/s1.
What are the key properties of [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone?
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 420.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 92589335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).