5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde

C23H32FN5O2 — CID 143722234

IUPAC5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde
SMILESCOCC=O.Cc1ccc(N2CCC(C3CCN(c4ncc(F)cn4)CC3)CC2)nc1
InChIInChI=1S/C20H26FN5.C3H6O2/c1-15-2-3-19(22-12-15)25-8-4-16(5-9-25)17-6-10-26(11-7-17)20-23-13-18(21)14-24-20;1-5-3-2-4/h2-3,12-14,16-17H,4-11H2,1H3;2H,3H2,1H3
InChIKeyVMDMKYTXXJIWNJ-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.28
Rot. Bonds5

About 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde

5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde (PubChem CID 143722234) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde
PubChem CID143722234
Molecular FormulaC23H32FN5O2
Molecular Weight429.54 g/mol
Exact Mass429.25
IUPAC Name5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde
SMILESCOCC=O.Cc1ccc(N2CCC(C3CCN(c4ncc(F)cn4)CC3)CC2)nc1
InChIInChI=1S/C20H26FN5.C3H6O2/c1-15-2-3-19(22-12-15)25-8-4-16(5-9-25)17-6-10-26(11-7-17)20-23-13-18(21)14-24-20;1-5-3-2-4/h2-3,12-14,16-17H,4-11H2,1H3;2H,3H2,1H3
InChIKeyVMDMKYTXXJIWNJ-UHFFFAOYSA-N
XLogP3.28
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde?
The IUPAC name of 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde (CID 143722234) is 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde.
What is the SMILES notation for 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde?
The canonical SMILES for 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde is COCC=O.Cc1ccc(N2CCC(C3CCN(c4ncc(F)cn4)CC3)CC2)nc1.
What is the InChIKey of 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde?
The InChIKey is VMDMKYTXXJIWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5.C3H6O2/c1-15-2-3-19(22-12-15)25-8-4-16(5-9-25)17-6-10-26(11-7-17)20-23-13-18(21)14-24-20;1-5-3-2-4/h2-3,12-14,16-17H,4-11H2,1H3;2H,3H2,1H3.
What are the key properties of 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde?
5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde has a molecular weight of 429.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]piperidin-1-yl]pyrimidine;2-methoxyacetaldehyde is sourced from PubChem (CID 143722234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).