azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate

C25H24N8O2 — CID 167547438

About azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate

azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate (PubChem CID 167547438) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate
• PubChem CID: 167547438
• Molecular Formula: C25H24N8O2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.20
• IUPAC Name: azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4cc(C(=O)OCC5CNC5)ccn4)n3)n2)n1
• InChI: InChI=1S/C25H24N8O2/c1-16-3-2-4-20(30-16)24-29-10-7-22(33-24)31-21-6-9-28-23(32-21)12-19-11-18(5-8-27-19)25(34)35-15-17-13-26-14-17/h2-11,17,26H,12-15H2,1H3,(H,28,29,31,32,33)
• InChIKey: BYWVKPVHRAMUCT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 127.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate (CID 167547438) is azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate.

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

The canonical SMILES for azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4cc(C(=O)OCC5CNC5)ccn4)n3)n2)n1.

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

The InChIKey is BYWVKPVHRAMUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-16-3-2-4-20(30-16)24-29-10-7-22(33-24)31-21-6-9-28-23(32-21)12-19-11-18(5-8-27-19)25(34)35-15-17-13-26-14-17/h2-11,17,26H,12-15H2,1H3,(H,28,29,31,32,33).

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

azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate has a molecular weight of 468.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 167547438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).