N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

C18H24F2N6O2 — CID 165385639

IUPACN-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cnn(CCF)c3)ncc2F)CC1
InChIInChI=1S/C18H24F2N6O2/c1-12(27)23-14-4-2-13(3-5-14)11-28-17-16(20)9-21-18(25-17)24-15-8-22-26(10-15)7-6-19/h8-10,13-14H,2-7,11H2,1H3,(H,23,27)(H,21,24,25)
InChIKeySTSOPSFLKFTERQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.60
Rot. Bonds8

About N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (PubChem CID 165385639) has the molecular formula C18H24F2N6O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
PubChem CID165385639
Molecular FormulaC18H24F2N6O2
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC NameN-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cnn(CCF)c3)ncc2F)CC1
InChIInChI=1S/C18H24F2N6O2/c1-12(27)23-14-4-2-13(3-5-14)11-28-17-16(20)9-21-18(25-17)24-15-8-22-26(10-15)7-6-19/h8-10,13-14H,2-7,11H2,1H3,(H,23,27)(H,21,24,25)
InChIKeySTSOPSFLKFTERQ-UHFFFAOYSA-N
XLogP2.60
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (CID 165385639) is N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(COc2nc(Nc3cnn(CCF)c3)ncc2F)CC1.
What is the InChIKey of N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The InChIKey is STSOPSFLKFTERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6O2/c1-12(27)23-14-4-2-13(3-5-14)11-28-17-16(20)9-21-18(25-17)24-15-8-22-26(10-15)7-6-19/h8-10,13-14H,2-7,11H2,1H3,(H,23,27)(H,21,24,25).
What are the key properties of N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide has a molecular weight of 394.43 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is sourced from PubChem (CID 165385639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).