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

C23H22Cl2FN5O — CID 59617953

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)CC2)n1
InChIInChI=1S/C23H22Cl2FN5O/c1-14-11-21(30-23(28-14)31-9-6-16(26)7-10-31)29-20-13-15(5-8-27-20)12-19(32)22-17(24)3-2-4-18(22)25/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,27,28,29,30)
InChIKeyVTMIYDIUQRIJMP-UHFFFAOYSA-N
MW474.37 g/mol
LogP5.59
Rot. Bonds6

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

1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59617953) has the molecular formula C23H22Cl2FN5O and a molecular weight of 474.37 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
PubChem CID59617953
Molecular FormulaC23H22Cl2FN5O
Molecular Weight474.37 g/mol
Exact Mass473.12
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)CC2)n1
InChIInChI=1S/C23H22Cl2FN5O/c1-14-11-21(30-23(28-14)31-9-6-16(26)7-10-31)29-20-13-15(5-8-27-20)12-19(32)22-17(24)3-2-4-18(22)25/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,27,28,29,30)
InChIKeyVTMIYDIUQRIJMP-UHFFFAOYSA-N
XLogP5.59
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.59
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-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone (CID 59617953) is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone is Cc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)CC2)n1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The InChIKey is VTMIYDIUQRIJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O/c1-14-11-21(30-23(28-14)31-9-6-16(26)7-10-31)29-20-13-15(5-8-27-20)12-19(32)22-17(24)3-2-4-18(22)25/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,27,28,29,30).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 474.37 g/mol, XLogP of 5.59, 6 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-[[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59617953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).