2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C20H28FN7O — CID 165385516

IUPAC2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCNC1CCC(COc2nc(Nc3cn(C(C)(C)C#N)nc3C)ncc2F)CC1
InChIInChI=1S/C20H28FN7O/c1-13-17(10-28(27-13)20(2,3)12-22)25-19-24-9-16(21)18(26-19)29-11-14-5-7-15(23-4)8-6-14/h9-10,14-15,23H,5-8,11H2,1-4H3,(H,24,25,26)
InChIKeyDTQAQOOFPFHOOL-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.28
Rot. Bonds7

About 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385516) has the molecular formula C20H28FN7O and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID165385516
Molecular FormulaC20H28FN7O
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC Name2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCNC1CCC(COc2nc(Nc3cn(C(C)(C)C#N)nc3C)ncc2F)CC1
InChIInChI=1S/C20H28FN7O/c1-13-17(10-28(27-13)20(2,3)12-22)25-19-24-9-16(21)18(26-19)29-11-14-5-7-15(23-4)8-6-14/h9-10,14-15,23H,5-8,11H2,1-4H3,(H,24,25,26)
InChIKeyDTQAQOOFPFHOOL-UHFFFAOYSA-N
XLogP3.28
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385516) is 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is CNC1CCC(COc2nc(Nc3cn(C(C)(C)C#N)nc3C)ncc2F)CC1.
What is the InChIKey of 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is DTQAQOOFPFHOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O/c1-13-17(10-28(27-13)20(2,3)12-22)25-19-24-9-16(21)18(26-19)29-11-14-5-7-15(23-4)8-6-14/h9-10,14-15,23H,5-8,11H2,1-4H3,(H,24,25,26).
What are the key properties of 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 401.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).