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

C26H36BrN5O2 — CID 67084024

IUPACtert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(CBr)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C26H36BrN5O2/c1-26(2,3)34-25(33)32-13-11-31(12-14-32)24-16-19(18-27)15-22(30-24)20-9-10-28-23(17-20)29-21-7-5-4-6-8-21/h9-10,15-17,21H,4-8,11-14,18H2,1-3H3,(H,28,29)
InChIKeyDTTFUKBHDHHUKE-UHFFFAOYSA-N
MW530.51 g/mol
LogP5.84
Rot. Bonds5

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

tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67084024) has the molecular formula C26H36BrN5O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67084024
Molecular FormulaC26H36BrN5O2
Molecular Weight530.51 g/mol
Exact Mass529.21
IUPAC Nametert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(CBr)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C26H36BrN5O2/c1-26(2,3)34-25(33)32-13-11-31(12-14-32)24-16-19(18-27)15-22(30-24)20-9-10-28-23(17-20)29-21-7-5-4-6-8-21/h9-10,15-17,21H,4-8,11-14,18H2,1-3H3,(H,28,29)
InChIKeyDTTFUKBHDHHUKE-UHFFFAOYSA-N
XLogP5.84
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67084024) is tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(CBr)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DTTFUKBHDHHUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN5O2/c1-26(2,3)34-25(33)32-13-11-31(12-14-32)24-16-19(18-27)15-22(30-24)20-9-10-28-23(17-20)29-21-7-5-4-6-8-21/h9-10,15-17,21H,4-8,11-14,18H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 530.51 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(bromomethyl)-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67084024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).