N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

C20H26FN7O2 — CID 165385537

IUPACN-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cnn(C(C)(C)C#N)c3)ncc2F)CC1
InChIInChI=1S/C20H26FN7O2/c1-13(29)25-15-6-4-14(5-7-15)11-30-18-17(21)9-23-19(27-18)26-16-8-24-28(10-16)20(2,3)12-22/h8-10,14-15H,4-7,11H2,1-3H3,(H,25,29)(H,23,26,27)
InChIKeyAJBPHGSROXXESX-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.89
Rot. Bonds7

About N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (PubChem CID 165385537) has the molecular formula C20H26FN7O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
PubChem CID165385537
Molecular FormulaC20H26FN7O2
Molecular Weight415.47 g/mol
Exact Mass415.21
IUPAC NameN-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cnn(C(C)(C)C#N)c3)ncc2F)CC1
InChIInChI=1S/C20H26FN7O2/c1-13(29)25-15-6-4-14(5-7-15)11-30-18-17(21)9-23-19(27-18)26-16-8-24-28(10-16)20(2,3)12-22/h8-10,14-15H,4-7,11H2,1-3H3,(H,25,29)(H,23,26,27)
InChIKeyAJBPHGSROXXESX-UHFFFAOYSA-N
XLogP2.89
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (CID 165385537) is N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(COc2nc(Nc3cnn(C(C)(C)C#N)c3)ncc2F)CC1.
What is the InChIKey of N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The InChIKey is AJBPHGSROXXESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O2/c1-13(29)25-15-6-4-14(5-7-15)11-30-18-17(21)9-23-19(27-18)26-16-8-24-28(10-16)20(2,3)12-22/h8-10,14-15H,4-7,11H2,1-3H3,(H,25,29)(H,23,26,27).
What are the key properties of N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide has a molecular weight of 415.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[1-(2-cyanopropan-2-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is sourced from PubChem (CID 165385537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).