5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine

C18H26N8O4S — CID 59508004

About 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine

5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 59508004) has the molecular formula C18H26N8O4S and a molecular weight of 450.53 g/mol. Its IUPAC name is 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 59508004
• Molecular Formula: C18H26N8O4S
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.18
• IUPAC Name: 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
• SMILES: CS(=O)(=O)N1CCC[C@@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C18H26N8O4S/c1-31(27,28)26-4-2-3-12(11-26)30-15-9-14(13-10-21-17(20)24-16(13)19)22-18(23-15)25-5-7-29-8-6-25/h9-10,12H,2-8,11H2,1H3,(H4,19,20,21,24)/t12-/m1/s1
• InChIKey: XIYBGGDZHSFCPI-GFCCVEGCSA-N
• XLogP: -0.26
• TPSA: 162.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine (CID 59508004) is 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine is CS(=O)(=O)N1CCC[C@@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1.

What is the InChIKey of 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?

The InChIKey is XIYBGGDZHSFCPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26N8O4S/c1-31(27,28)26-4-2-3-12(11-26)30-15-9-14(13-10-21-17(20)24-16(13)19)22-18(23-15)25-5-7-29-8-6-25/h9-10,12H,2-8,11H2,1H3,(H4,19,20,21,24)/t12-/m1/s1.

What are the key properties of 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine?

5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 450.53 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59508004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).