[(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate

C32H36N8O2 — CID 167602154

About [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate

[(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 167602154) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate
• PubChem CID: 167602154
• Molecular Formula: C32H36N8O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CCC(C(=O)O[C@@H]6CCN(C)C6)C5)cc4)n3)n2)n1
• InChI: InChI=1S/C32H36N8O2/c1-22-4-3-5-27(35-22)31-34-15-11-29(38-31)36-28-10-14-33-30(37-28)18-23-6-8-24(9-7-23)19-40-17-12-25(20-40)32(41)42-26-13-16-39(2)21-26/h3-11,14-15,25-26H,12-13,16-21H2,1-2H3,(H,33,34,36,37,38)/t25?,26-/m1/s1
• InChIKey: JWRNBUZUJDXANC-FXDYGKIASA-N
• XLogP: 4.04
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate?

The IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate (CID 167602154) is [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate?

The canonical SMILES for [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CCC(C(=O)O[C@@H]6CCN(C)C6)C5)cc4)n3)n2)n1.

What is the InChIKey of [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate?

The InChIKey is JWRNBUZUJDXANC-FXDYGKIASA-N. The full InChI is InChI=1S/C32H36N8O2/c1-22-4-3-5-27(35-22)31-34-15-11-29(38-31)36-28-10-14-33-30(37-28)18-23-6-8-24(9-7-23)19-40-17-12-25(20-40)32(41)42-26-13-16-39(2)21-26/h3-11,14-15,25-26H,12-13,16-21H2,1-2H3,(H,33,34,36,37,38)/t25?,26-/m1/s1.

What are the key properties of [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate?

[(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-methylpyrrolidin-3-yl] 1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 167602154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).