4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile

C20H24FN7O — CID 165385579

IUPAC4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCC(C#N)CC2)n1
InChIInChI=1S/C20H24FN7O/c1-13-17(10-28(27-13)20(2,3)12-23)25-19-24-9-16(21)18(26-19)29-11-15-6-4-14(8-22)5-7-15/h9-10,14-15H,4-7,11H2,1-3H3,(H,24,25,26)
InChIKeyNWGPUSCSDWVTSI-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.83
Rot. Bonds6

About 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile

4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile (PubChem CID 165385579) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile
PubChem CID165385579
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCC(C#N)CC2)n1
InChIInChI=1S/C20H24FN7O/c1-13-17(10-28(27-13)20(2,3)12-23)25-19-24-9-16(21)18(26-19)29-11-15-6-4-14(8-22)5-7-15/h9-10,14-15H,4-7,11H2,1-3H3,(H,24,25,26)
InChIKeyNWGPUSCSDWVTSI-UHFFFAOYSA-N
XLogP3.83
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

US11578061, Example 43
CID 165385516
US11578061, Example 157
CID 165385520
US11578061, Example 20
CID 165385524
US11578061, Example 194
CID 165385531
US11578061, Example 262
CID 165385533
US11578061, Example 233
CID 165385534
US11578061, Example 198
CID 165385538
US11578061, Example 263
CID 165385554
US11578061, Example 234
CID 165385555
US11578061, Example 196
CID 165385557
US11578061, Example 230
CID 165385560
US11578061, Example 221
CID 165385562

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile (CID 165385579) is 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCC(C#N)CC2)n1.
What is the InChIKey of 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is NWGPUSCSDWVTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-13-17(10-28(27-13)20(2,3)12-23)25-19-24-9-16(21)18(26-19)29-11-15-6-4-14(8-22)5-7-15/h9-10,14-15H,4-7,11H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile?
4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 397.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 165385579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).