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

IUPACmethyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1
InChIInChI=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)
InChIKeyTUNBKYBPBGMALQ-UHFFFAOYSA-N
MW570.07 g/mol
LogP4.10
Rot. Bonds8

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 Namemethyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
PubChem CID151940284
Molecular FormulaC28H33ClFN7O3
Molecular Weight570.07 g/mol
Exact Mass569.23
IUPAC Namemethyl N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1
InChIInChI=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)
InChIKeyTUNBKYBPBGMALQ-UHFFFAOYSA-N
XLogP4.10
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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).