Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate

C₂₇H₂₉N₉O₂ — CID 166035589

About Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate

Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate (PubChem CID 166035589) has the molecular formula C₂₇H₂₉N₉O₂ and a molecular weight of 511.59 g/mol. Its IUPAC name is methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
• PubChem CID: 166035589
• Molecular Formula: C₂₇H₂₉N₉O₂
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.24
• IUPAC Name: methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
• SMILES: COC(=O)CC1CNCCN1c1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1
• InChI: InChI=1S/C27H29N9O2/c1-18-4-3-5-22(31-18)26-29-12-10-23(34-26)33-24-11-13-30-27(35-24)32-19-6-8-20(9-7-19)36-15-14-28-17-21(36)16-25(37)38-2/h3-13,21,28H,14-17H2,1-2H3,(H2,29,30,32,33,34,35)
• InChIKey: HFVYRRLYNILZNT-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 130.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate?

The IUPAC name of Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate (CID 166035589) is methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate.

What is the SMILES notation for Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate?

The canonical SMILES for Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate is COC(=O)CC1CNCCN1c1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1.

What is the InChIKey of Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate?

The InChIKey is HFVYRRLYNILZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-18-4-3-5-22(31-18)26-29-12-10-23(34-26)33-24-11-13-30-27(35-24)32-19-6-8-20(9-7-19)36-15-14-28-17-21(36)16-25(37)38-2/h3-13,21,28H,14-17H2,1-2H3,(H2,29,30,32,33,34,35).

What are the key properties of Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate?

Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate has a molecular weight of 511.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate is sourced from PubChem (CID 166035589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166035589 — identifiers, structure, computed properties (public domain)

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