(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

C23H23FN4O — CID 53139994

IUPAC(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1ccc(Nc2nccc(C3CCCN(C(=O)c4ccccc4F)C3)n2)cc1
InChIInChI=1S/C23H23FN4O/c1-16-8-10-18(11-9-16)26-23-25-13-12-21(27-23)17-5-4-14-28(15-17)22(29)19-6-2-3-7-20(19)24/h2-3,6-13,17H,4-5,14-15H2,1H3,(H,25,26,27)
InChIKeyDVUFIFAGICXZIW-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.69
Rot. Bonds4

About (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 53139994) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID53139994
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1ccc(Nc2nccc(C3CCCN(C(=O)c4ccccc4F)C3)n2)cc1
InChIInChI=1S/C23H23FN4O/c1-16-8-10-18(11-9-16)26-23-25-13-12-21(27-23)17-5-4-14-28(15-17)22(29)19-6-2-3-7-20(19)24/h2-3,6-13,17H,4-5,14-15H2,1H3,(H,25,26,27)
InChIKeyDVUFIFAGICXZIW-UHFFFAOYSA-N
XLogP4.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95094465
[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 53139999
(2-fluorophenyl)-[(3R)-3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093653
(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094595
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
(2-methylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137639
cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53140033
[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 95094666
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817168
[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95094417
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 53139994) is (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1ccc(Nc2nccc(C3CCCN(C(=O)c4ccccc4F)C3)n2)cc1.
What is the InChIKey of (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is DVUFIFAGICXZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-16-8-10-18(11-9-16)26-23-25-13-12-21(27-23)17-5-4-14-28(15-17)22(29)19-6-2-3-7-20(19)24/h2-3,6-13,17H,4-5,14-15H2,1H3,(H,25,26,27).
What are the key properties of (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 390.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53139994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).