tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate

C33H36FN5O4 — CID 178100422

IUPACtert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C33H36FN5O4/c1-33(2,3)43-32(40)39-18-16-38(17-19-39)26-20-27(34)30(35-21-26)36-28-14-15-29(41-22-24-10-6-4-7-11-24)37-31(28)42-23-25-12-8-5-9-13-25/h4-15,20-21H,16-19,22-23H2,1-3H3,(H,35,36)
InChIKeyASLVGQMFUYAIJP-UHFFFAOYSA-N
MW585.68 g/mol
LogP6.57
Rot. Bonds9

About tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 178100422) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
PubChem CID178100422
Molecular FormulaC33H36FN5O4
Molecular Weight585.68 g/mol
Exact Mass585.28
IUPAC Nametert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C33H36FN5O4/c1-33(2,3)43-32(40)39-18-16-38(17-19-39)26-20-27(34)30(35-21-26)36-28-14-15-29(41-22-24-10-6-4-7-11-24)37-31(28)42-23-25-12-8-5-9-13-25/h4-15,20-21H,16-19,22-23H2,1-3H3,(H,35,36)
InChIKeyASLVGQMFUYAIJP-UHFFFAOYSA-N
XLogP6.57
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
CID 170185726
tert-butyl 4-[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166021875
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
CID 170629775
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate
CID 170432913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate (CID 178100422) is tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ASLVGQMFUYAIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O4/c1-33(2,3)43-32(40)39-18-16-38(17-19-39)26-20-27(34)30(35-21-26)36-28-14-15-29(41-22-24-10-6-4-7-11-24)37-31(28)42-23-25-12-8-5-9-13-25/h4-15,20-21H,16-19,22-23H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 178100422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).