azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate

C29H32N10O2 — CID 166035551

About azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate

azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate (PubChem CID 166035551) has the molecular formula C29H32N10O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate.

Molecular Properties

• Compound Name: azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate
• PubChem CID: 166035551
• Molecular Formula: C29H32N10O2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.27
• IUPAC Name: azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCNCC5)c(CC(=O)OC5CNC5)c4)n3)n2)n1
• InChI: InChI=1S/C29H32N10O2/c1-19-3-2-4-23(34-19)28-32-9-7-25(37-28)36-26-8-10-33-29(38-26)35-21-5-6-24(39-13-11-30-12-14-39)20(15-21)16-27(40)41-22-17-31-18-22/h2-10,15,22,30-31H,11-14,16-18H2,1H3,(H2,32,33,35,36,37,38)
• InChIKey: UCTITIAHIUFSEN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 142.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate?

The IUPAC name of azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate (CID 166035551) is azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate.

What is the SMILES notation for azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate?

The canonical SMILES for azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCNCC5)c(CC(=O)OC5CNC5)c4)n3)n2)n1.

What is the InChIKey of azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate?

The InChIKey is UCTITIAHIUFSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O2/c1-19-3-2-4-23(34-19)28-32-9-7-25(37-28)36-26-8-10-33-29(38-26)35-21-5-6-24(39-13-11-30-12-14-39)20(15-21)16-27(40)41-22-17-31-18-22/h2-10,15,22,30-31H,11-14,16-18H2,1H3,(H2,32,33,35,36,37,38).

What are the key properties of azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate?

azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate has a molecular weight of 552.64 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate is sourced from PubChem (CID 166035551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).