2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde

C22H24FN5O — CID 163385739

IUPAC2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde
SMILESCN1CCC(F)(Cc2ccccn2)CC1.O=Cc1cccnc1-c1ccncn1
InChIInChI=1S/C12H17FN2.C10H7N3O/c1-15-8-5-12(13,6-9-15)10-11-4-2-3-7-14-11;14-6-8-2-1-4-12-10(8)9-3-5-11-7-13-9/h2-4,7H,5-6,8-10H2,1H3;1-7H
InChIKeyRPMTTXWODPXOOZ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.41
Rot. Bonds4

About 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde

2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde (PubChem CID 163385739) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde
PubChem CID163385739
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde
SMILESCN1CCC(F)(Cc2ccccn2)CC1.O=Cc1cccnc1-c1ccncn1
InChIInChI=1S/C12H17FN2.C10H7N3O/c1-15-8-5-12(13,6-9-15)10-11-4-2-3-7-14-11;14-6-8-2-1-4-12-10(8)9-3-5-11-7-13-9/h2-4,7H,5-6,8-10H2,1H3;1-7H
InChIKeyRPMTTXWODPXOOZ-UHFFFAOYSA-N
XLogP3.41
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde
CID 166170853
2-(1-methylpyrazol-3-yl)pyridine-3-carbaldehyde
CID 96625943
4-fluoro-4-[(2-pyridin-2-ylethylamino)methyl]piperidine-1-carbaldehyde
CID 18427830
4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde
CID 89485663
[4-fluoro-4-(oxan-4-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385929
4-fluoro-4-[(3-pyridin-2-ylpropylamino)methyl]piperidine-1-carbaldehyde
CID 175190454
2-[(3-fluoroazetidin-3-yl)methyl]pyridine
CID 112563329
1-(pyridin-2-ylmethyl)cyclobutane-1-carbaldehyde
CID 130680563
[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 170152162
1-(pyridin-2-ylmethyl)cyclobutan-1-ol
CID 79081302
ethane;N-(pyridin-2-ylmethyl)formamide
CID 144535996
[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)methanone
CID 89491845

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde?
The IUPAC name of 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde (CID 163385739) is 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde.
What is the SMILES notation for 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde?
The canonical SMILES for 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde is CN1CCC(F)(Cc2ccccn2)CC1.O=Cc1cccnc1-c1ccncn1.
What is the InChIKey of 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde?
The InChIKey is RPMTTXWODPXOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2.C10H7N3O/c1-15-8-5-12(13,6-9-15)10-11-4-2-3-7-14-11;14-6-8-2-1-4-12-10(8)9-3-5-11-7-13-9/h2-4,7H,5-6,8-10H2,1H3;1-7H.
What are the key properties of 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde?
2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde has a molecular weight of 393.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde is sourced from PubChem (CID 163385739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).