methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate

C23H26N6O3 — CID 90520758

IUPACmethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(c3cc(-n4nc(C)cc4C)ncn3)C2)cc1
InChIInChI=1S/C23H26N6O3/c1-15-11-16(2)29(27-15)21-12-20(24-14-25-21)28-10-4-5-18(13-28)22(30)26-19-8-6-17(7-9-19)23(31)32-3/h6-9,11-12,14,18H,4-5,10,13H2,1-3H3,(H,26,30)
InChIKeyOWUSUUYIJAVEOA-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.92
Rot. Bonds5

About methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate

methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 90520758) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
PubChem CID90520758
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Namemethyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(c3cc(-n4nc(C)cc4C)ncn3)C2)cc1
InChIInChI=1S/C23H26N6O3/c1-15-11-16(2)29(27-15)21-12-20(24-14-25-21)28-10-4-5-18(13-28)22(30)26-19-8-6-17(7-9-19)23(31)32-3/h6-9,11-12,14,18H,4-5,10,13H2,1-3H3,(H,26,30)
InChIKeyOWUSUUYIJAVEOA-UHFFFAOYSA-N
XLogP2.92
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 90520746
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 90520791
N-(4-carbamoylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168928
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 90520908
(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95369349
N-cycloheptyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90520777
methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 53170457
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(6-morpholin-4-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90544363
(3R)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 95369354
2-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 90520886
(3S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 37037042
(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95367750

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate (CID 90520758) is methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCN(c3cc(-n4nc(C)cc4C)ncn3)C2)cc1.
What is the InChIKey of methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is OWUSUUYIJAVEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-15-11-16(2)29(27-15)21-12-20(24-14-25-21)28-10-4-5-18(13-28)22(30)26-19-8-6-17(7-9-19)23(31)32-3/h6-9,11-12,14,18H,4-5,10,13H2,1-3H3,(H,26,30).
What are the key properties of methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate?
methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 434.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 90520758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).