Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate

C₂₈H₃₃ClFN₇O₃ — CID 151940284

About Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate

Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate (PubChem CID 151940284) has the molecular formula C₂₈H₃₃ClFN₇O₃ and a molecular weight of 570.07 g/mol. Its IUPAC name is methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
• PubChem CID: 151940284
• Molecular Formula: C₂₈H₃₃ClFN₇O₃
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.23
• IUPAC Name: methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
• SMILES: COC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C28H33ClFN7O3/c1-39-28(38)34-15-19-2-6-36(7-3-19)18-20-10-25(21-12-22(29)14-23(30)13-21)35-26(11-20)40-24-16-32-27(33-17-24)37-8-4-31-5-9-37/h10-14,16-17,19,31H,2-9,15,18H2,1H3,(H,34,38)
• InChIKey: TUNBKYBPBGMALQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?

The IUPAC name of Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate (CID 151940284) is methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate.

What is the SMILES notation for Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?

The canonical SMILES for Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate is COC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1.

What is the InChIKey of Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?

The InChIKey is TUNBKYBPBGMALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O3/c1-39-28(38)34-15-19-2-6-36(7-3-19)18-20-10-25(21-12-22(29)14-23(30)13-21)35-26(11-20)40-24-16-32-27(33-17-24)37-8-4-31-5-9-37/h10-14,16-17,19,31H,2-9,15,18H2,1H3,(H,34,38).

What are the key properties of Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?

Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 570.07 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 151940284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151940284 — identifiers, structure, computed properties (public domain)

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