[(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate

C27H28N8O2 — CID 167558951

About [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate

[(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate (PubChem CID 167558951) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 167558951
• Molecular Formula: C27H28N8O2
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.23
• IUPAC Name: [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(C(=O)OC[C@@H]5CCCNC5)nc4)n3)n2)n1
• InChI: InChI=1S/C27H28N8O2/c1-18-4-2-6-21(32-18)26-30-13-10-24(35-26)33-23-9-12-29-25(34-23)14-19-7-8-22(31-16-19)27(36)37-17-20-5-3-11-28-15-20/h2,4,6-10,12-13,16,20,28H,3,5,11,14-15,17H2,1H3,(H,29,30,33,34,35)/t20-/m1/s1
• InChIKey: DJRFCTKOADBSNE-HXUWFJFHSA-N
• XLogP: 3.52
• TPSA: 127.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate (CID 167558951) is [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(C(=O)OC[C@@H]5CCCNC5)nc4)n3)n2)n1.

What is the InChIKey of [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate?

The InChIKey is DJRFCTKOADBSNE-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-18-4-2-6-21(32-18)26-30-13-10-24(35-26)33-23-9-12-29-25(34-23)14-19-7-8-22(31-16-19)27(36)37-17-20-5-3-11-28-15-20/h2,4,6-10,12-13,16,20,28H,3,5,11,14-15,17H2,1H3,(H,29,30,33,34,35)/t20-/m1/s1.

What are the key properties of [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate?

[(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 167558951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).