2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde

C18H15FN4O — CID 90356704

IUPAC2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde
SMILESCc1cc(Nc2cc(CC=O)ccc2F)nc(-c2cccnc2)n1
InChIInChI=1S/C18H15FN4O/c1-12-9-17(23-18(21-12)14-3-2-7-20-11-14)22-16-10-13(6-8-24)4-5-15(16)19/h2-5,7-11H,6H2,1H3,(H,21,22,23)
InChIKeyOGTQNVJNPPDWAR-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.47
Rot. Bonds5

About 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde

2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde (PubChem CID 90356704) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde
PubChem CID90356704
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde
SMILESCc1cc(Nc2cc(CC=O)ccc2F)nc(-c2cccnc2)n1
InChIInChI=1S/C18H15FN4O/c1-12-9-17(23-18(21-12)14-3-2-7-20-11-14)22-16-10-13(6-8-24)4-5-15(16)19/h2-5,7-11H,6H2,1H3,(H,21,22,23)
InChIKeyOGTQNVJNPPDWAR-UHFFFAOYSA-N
XLogP3.47
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
Pyrido[2,3-d]pyrimidin-7-one deriv. 26
CID 5328639
4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide
CID 60138155
Pyrido[2,3-d]pyrimidin-7-one deriv. 53
CID 5328649
3-({4-[(5-Fluoro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138021
3-((4-((3-Fluorophenyl)amino)pyrimidin-2-yl)amino)benzamide
CID 25138030
N-(2-fluorophenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A6)
CID 76401486
1-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)-3-Pyridin-2-Yl-Urea
CID 117967567
N-[3-fluoro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716420
Cyclohexanecarboxylic acid [3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-amide
CID 10292737
4-Fluoro-N-[3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 11338122
6-(4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one
CID 11596788

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde?
The IUPAC name of 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde (CID 90356704) is 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde is Cc1cc(Nc2cc(CC=O)ccc2F)nc(-c2cccnc2)n1.
What is the InChIKey of 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde?
The InChIKey is OGTQNVJNPPDWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-12-9-17(23-18(21-12)14-3-2-7-20-11-14)22-16-10-13(6-8-24)4-5-15(16)19/h2-5,7-11H,6H2,1H3,(H,21,22,23).
What are the key properties of 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde?
2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde has a molecular weight of 322.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde is sourced from PubChem (CID 90356704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).