tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate

C31H38FN5O2 — CID 58229671

IUPACtert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C31H38FN5O2/c1-31(2,3)39-30(38)37-19-17-36(18-20-37)28-14-13-26(22-9-11-24(32)12-10-22)29(35-28)23-15-16-33-27(21-23)34-25-7-5-4-6-8-25/h9-16,21,25H,4-8,17-20H2,1-3H3,(H,33,34)
InChIKeyPTDOXMXTPPYQGO-UHFFFAOYSA-N
MW531.68 g/mol
LogP6.75
Rot. Bonds5

About tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229671) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229671
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C31H38FN5O2/c1-31(2,3)39-30(38)37-19-17-36(18-20-37)28-14-13-26(22-9-11-24(32)12-10-22)29(35-28)23-15-16-33-27(21-23)34-25-7-5-4-6-8-25/h9-16,21,25H,4-8,17-20H2,1-3H3,(H,33,34)
InChIKeyPTDOXMXTPPYQGO-UHFFFAOYSA-N
XLogP6.75
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58229671) is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PTDOXMXTPPYQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-31(2,3)39-30(38)37-19-17-36(18-20-37)28-14-13-26(22-9-11-24(32)12-10-22)29(35-28)23-15-16-33-27(21-23)34-25-7-5-4-6-8-25/h9-16,21,25H,4-8,17-20H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-5-(4-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).