2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone

C22H26N4O3 — CID 95797898

IUPAC2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCC[C@@H](c3ccnc4cc(C)nn34)C2)c1
InChIInChI=1S/C22H26N4O3/c1-15-11-21-23-9-8-19(26(21)24-15)16-5-4-10-25(14-16)22(27)13-17-12-18(28-2)6-7-20(17)29-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyIDLCTSXSWZMPHE-MRXNPFEDSA-N
MW394.48 g/mol
LogP3.00
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone

2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone (PubChem CID 95797898) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
PubChem CID95797898
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCC[C@@H](c3ccnc4cc(C)nn34)C2)c1
InChIInChI=1S/C22H26N4O3/c1-15-11-21-23-9-8-19(26(21)24-15)16-5-4-10-25(14-16)22(27)13-17-12-18(28-2)6-7-20(17)29-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyIDLCTSXSWZMPHE-MRXNPFEDSA-N
XLogP3.00
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorophenyl)-1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 110214220
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
2-cyclopropyl-1-[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 110118573
2-(2,5-dimethoxyphenyl)-1-[3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]ethanone
CID 110237171
2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
(6-methoxy-2-methylquinolin-3-yl)-[2-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methanone
CID 110218897
2-(2,5-dimethoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 78869004
2-(2-methoxyphenoxy)-1-[(2R)-2-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 92555831
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-dimethoxyphenyl)ethanone;hydrochloride
CID 119636908

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone (CID 95797898) is 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone is COc1ccc(OC)c(CC(=O)N2CCC[C@@H](c3ccnc4cc(C)nn34)C2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The InChIKey is IDLCTSXSWZMPHE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-11-21-23-9-8-19(26(21)24-15)16-5-4-10-25(14-16)22(27)13-17-12-18(28-2)6-7-20(17)29-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone?
2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-1-[(3R)-3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95797898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).