4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile

C23H20N6O2S — CID 167429347

About 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile

4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile (PubChem CID 167429347) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile
• PubChem CID: 167429347
• Molecular Formula: C23H20N6O2S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.14
• IUPAC Name: 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile
• SMILES: Cc1cc(Oc2cc(C#N)ccc2-c2ncc([C@H](O)CN)cn2)cc(-c2ncc(C)s2)n1
• InChI: InChI=1S/C23H20N6O2S/c1-13-5-17(7-19(29-13)23-28-10-14(2)32-23)31-21-6-15(8-24)3-4-18(21)22-26-11-16(12-27-22)20(30)9-25/h3-7,10-12,20,30H,9,25H2,1-2H3/t20-/m1/s1
• InChIKey: YIQGQNIIAHVCRP-HXUWFJFHSA-N
• XLogP: 3.94
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile?

The IUPAC name of 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile (CID 167429347) is 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile is Cc1cc(Oc2cc(C#N)ccc2-c2ncc([C@H](O)CN)cn2)cc(-c2ncc(C)s2)n1.

What is the InChIKey of 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile?

The InChIKey is YIQGQNIIAHVCRP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-13-5-17(7-19(29-13)23-28-10-14(2)32-23)31-21-6-15(8-24)3-4-18(21)22-26-11-16(12-27-22)20(30)9-25/h3-7,10-12,20,30H,9,25H2,1-2H3/t20-/m1/s1.

What are the key properties of 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile?

4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile has a molecular weight of 444.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 167429347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).