4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde

C20H27N7O2 — CID 90520933

IUPAC4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(C=O)CC4)C3)ncn2)n1
InChIInChI=1S/C20H27N7O2/c1-15-10-16(2)27(23-15)19-11-18(21-13-22-19)26-5-3-4-17(12-26)20(29)25-8-6-24(14-28)7-9-25/h10-11,13-14,17H,3-9,12H2,1-2H3
InChIKeyPSZMEBBLUNNORC-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.80
Rot. Bonds4

About 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde

4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 90520933) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID90520933
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(C=O)CC4)C3)ncn2)n1
InChIInChI=1S/C20H27N7O2/c1-15-10-16(2)27(23-15)19-11-18(21-13-22-19)26-5-3-4-17(12-26)20(29)25-8-6-24(14-28)7-9-25/h10-11,13-14,17H,3-9,12H2,1-2H3
InChIKeyPSZMEBBLUNNORC-UHFFFAOYSA-N
XLogP0.80
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 56764970
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90520930
N-cycloheptyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90520777
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
CID 122337513
[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 121169015
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(6-morpholin-4-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90544363
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 90520908
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 90520791
(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95367750
methyl 4-[[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]benzoate
CID 90520758
(4-benzylpiperidin-1-yl)-[1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90514534
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90514708

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde (CID 90520933) is 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde is Cc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(C=O)CC4)C3)ncn2)n1.
What is the InChIKey of 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is PSZMEBBLUNNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-15-10-16(2)27(23-15)19-11-18(21-13-22-19)26-5-3-4-17(12-26)20(29)25-8-6-24(14-28)7-9-25/h10-11,13-14,17H,3-9,12H2,1-2H3.
What are the key properties of 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde?
4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 397.48 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 90520933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).