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

C27H31ClFN7O3 — CID 175107150

IUPAC[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl carbamate
SMILESNC(=O)OCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1
InChIInChI=1S/C27H31ClFN7O3/c28-21-11-20(12-22(29)13-21)24-9-19(16-35-5-1-18(2-6-35)17-38-26(30)37)10-25(34-24)39-23-14-32-27(33-15-23)36-7-3-31-4-8-36/h9-15,18,31H,1-8,16-17H2,(H2,30,37)
InChIKeyGOTHXNWMADZSNL-UHFFFAOYSA-N
MW556.04 g/mol
LogP3.84
Rot. Bonds8

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

[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl carbamate (PubChem CID 175107150) has the molecular formula C27H31ClFN7O3 and a molecular weight of 556.04 g/mol. Its IUPAC name is [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[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl carbamate
PubChem CID175107150
Molecular FormulaC27H31ClFN7O3
Molecular Weight556.04 g/mol
Exact Mass555.22
IUPAC Name[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl carbamate
SMILESNC(=O)OCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1
InChIInChI=1S/C27H31ClFN7O3/c28-21-11-20(12-22(29)13-21)24-9-19(16-35-5-1-18(2-6-35)17-38-26(30)37)10-25(34-24)39-23-14-32-27(33-15-23)36-7-3-31-4-8-36/h9-15,18,31H,1-8,16-17H2,(H2,30,37)
InChIKeyGOTHXNWMADZSNL-UHFFFAOYSA-N
XLogP3.84
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [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 [1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl carbamate (CID 175107150) is [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 [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 [1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl carbamate is NC(=O)OCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1.
What is the InChIKey of [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 GOTHXNWMADZSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN7O3/c28-21-11-20(12-22(29)13-21)24-9-19(16-35-5-1-18(2-6-35)17-38-26(30)37)10-25(34-24)39-23-14-32-27(33-15-23)36-7-3-31-4-8-36/h9-15,18,31H,1-8,16-17H2,(H2,30,37).
What are the key properties of [1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl carbamate?
[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 556.04 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 175107150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).