2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile

C18H20FN5O2 — CID 58504779

IUPAC2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@@H](CO)OC[C@H]2C)n1
InChIInChI=1S/C18H20FN5O2/c1-11-10-26-14(9-25)8-24(11)17-6-16(22-18(21-2)23-17)12-3-4-13(7-20)15(19)5-12/h3-6,11,14,25H,8-10H2,1-2H3,(H,21,22,23)/t11-,14+/m1/s1
InChIKeyKVVSAVFLCQJTET-RISCZKNCSA-N
MW357.39 g/mol
LogP1.78
Rot. Bonds4

About 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile

2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 58504779) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile
PubChem CID58504779
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@@H](CO)OC[C@H]2C)n1
InChIInChI=1S/C18H20FN5O2/c1-11-10-26-14(9-25)8-24(11)17-6-16(22-18(21-2)23-17)12-3-4-13(7-20)15(19)5-12/h3-6,11,14,25H,8-10H2,1-2H3,(H,21,22,23)/t11-,14+/m1/s1
InChIKeyKVVSAVFLCQJTET-RISCZKNCSA-N
XLogP1.78
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile (CID 58504779) is 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile is CNc1nc(-c2ccc(C#N)c(F)c2)cc(N2C[C@@H](CO)OC[C@H]2C)n1.
What is the InChIKey of 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile?
The InChIKey is KVVSAVFLCQJTET-RISCZKNCSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-11-10-26-14(9-25)8-24(11)17-6-16(22-18(21-2)23-17)12-3-4-13(7-20)15(19)5-12/h3-6,11,14,25H,8-10H2,1-2H3,(H,21,22,23)/t11-,14+/m1/s1.
What are the key properties of 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile?
2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 357.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 58504779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).