2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone

C33H36N6O3 — CID 147529813

IUPAC2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone
SMILESCc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1CC(=O)c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C33H36N6O3/c1-23-3-4-27(17-28(23)18-31(40)29-19-34-33(35-20-29)39-13-15-42-16-14-39)32(41)38-11-9-26(10-12-38)24-5-7-25(8-6-24)30-21-36-37(2)22-30/h3-8,17,19-22,26H,9-16,18H2,1-2H3
InChIKeyFMUPZISOWNMLPT-UHFFFAOYSA-N
MW564.69 g/mol
LogP4.47
Rot. Bonds7

About 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone

2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone (PubChem CID 147529813) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone
PubChem CID147529813
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone
SMILESCc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1CC(=O)c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C33H36N6O3/c1-23-3-4-27(17-28(23)18-31(40)29-19-34-33(35-20-29)39-13-15-42-16-14-39)32(41)38-11-9-26(10-12-38)24-5-7-25(8-6-24)30-21-36-37(2)22-30/h3-8,17,19-22,26H,9-16,18H2,1-2H3
InChIKeyFMUPZISOWNMLPT-UHFFFAOYSA-N
XLogP4.47
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(-)-[2-{[3-(4-Fluorophenyl)-1H-pyrazol-1-yl]methyl}-1,3-oxazinan-3-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone
CID 118020586
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 156018610
[2-[[4-(4-Fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazolidin-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 72703599
[3,4-dimethyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone
CID 89560222
[2-[[3-(5-Fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118020434
[2-[[4-(4-Fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118020740
[(3R)-3-[(4-methyl-3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118117354
7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158683628
7-[[4-(morpholine-4-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160320349
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 45165605
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
CID 45167092
(s)-6-(1-Methyl-1h-pyrazol-4-yl)-2-((4-(5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-yl)morpholin-2-yl)methyl)pyridazin-3(2h)-one
CID 72190200

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone?
The IUPAC name of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone (CID 147529813) is 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone?
The canonical SMILES for 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone is Cc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1CC(=O)c1cnc(N2CCOCC2)nc1.
What is the InChIKey of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone?
The InChIKey is FMUPZISOWNMLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-23-3-4-27(17-28(23)18-31(40)29-19-34-33(35-20-29)39-13-15-42-16-14-39)32(41)38-11-9-26(10-12-38)24-5-7-25(8-6-24)30-21-36-37(2)22-30/h3-8,17,19-22,26H,9-16,18H2,1-2H3.
What are the key properties of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone?
2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone has a molecular weight of 564.69 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 147529813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).