1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone

C24H24Cl2FN5O — CID 59618572

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)CC2)n1
InChIInChI=1S/C24H24Cl2FN5O/c1-2-17-14-22(31-24(29-17)32-10-7-16(27)8-11-32)30-21-13-15(6-9-28-21)12-20(33)23-18(25)4-3-5-19(23)26/h3-6,9,13-14,16H,2,7-8,10-12H2,1H3,(H,28,29,30,31)
InChIKeyZPJALVRFKXOZHK-UHFFFAOYSA-N
MW488.39 g/mol
LogP5.85
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone

1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59618572) has the molecular formula C24H24Cl2FN5O and a molecular weight of 488.39 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
PubChem CID59618572
Molecular FormulaC24H24Cl2FN5O
Molecular Weight488.39 g/mol
Exact Mass487.13
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)CC2)n1
InChIInChI=1S/C24H24Cl2FN5O/c1-2-17-14-22(31-24(29-17)32-10-7-16(27)8-11-32)30-21-13-15(6-9-28-21)12-20(33)23-18(25)4-3-5-19(23)26/h3-6,9,13-14,16H,2,7-8,10-12H2,1H3,(H,28,29,30,31)
InChIKeyZPJALVRFKXOZHK-UHFFFAOYSA-N
XLogP5.85
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone (CID 59618572) is 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone is CCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)CC2)n1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The InChIKey is ZPJALVRFKXOZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O/c1-2-17-14-22(31-24(29-17)32-10-7-16(27)8-11-32)30-21-13-15(6-9-28-21)12-20(33)23-18(25)4-3-5-19(23)26/h3-6,9,13-14,16H,2,7-8,10-12H2,1H3,(H,28,29,30,31).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 488.39 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[2-[[6-ethyl-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).