5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C28H41Br2IN6O4 — CID 159187879

IUPAC5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESBrc1ccc(I)nc1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C14H20BrN3O2.C9H18N2O2.C5H3BrIN/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-1-2-5(7)8-3-4/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H
InChIKeyKNSINPSDYBVTRK-UHFFFAOYSA-N
MW812.39 g/mol
LogP6.18
Rot. Bonds1

About 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 159187879) has the molecular formula C28H41Br2IN6O4 and a molecular weight of 812.39 g/mol. Its IUPAC name is 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID159187879
Molecular FormulaC28H41Br2IN6O4
Molecular Weight812.39 g/mol
Exact Mass810.06
IUPAC Name5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESBrc1ccc(I)nc1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C14H20BrN3O2.C9H18N2O2.C5H3BrIN/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-1-2-5(7)8-3-4/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H
InChIKeyKNSINPSDYBVTRK-UHFFFAOYSA-N
XLogP6.18
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.39
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-Boc-1-(5-bromo-2-pyridyl)piperazine
CID 11244775
tert-Butyl 4-(4-bromopyridin-2-yl)piperazine-1-carboxylate
CID 53217365
tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate
CID 142318571
tert-butyl N-[(4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 146251895
tert-butyl N-[(3S,4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 146251898
tert-butyl N-[(3R,4S)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 153361659
4-Bromo-2-fluoropyridine;tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate
CID 164112100
Tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 165137011
Tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
CID 165371160
3-(5-Bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 167684084
tert-butyl N-[1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 175107323
Tert-butyl 4-(3,5-dibromopyridin-2-yl)piperazine-1-carboxylate
CID 49871619

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 159187879) is 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is Brc1ccc(I)nc1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.
What is the InChIKey of 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is KNSINPSDYBVTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2.C9H18N2O2.C5H3BrIN/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-1-2-5(7)8-3-4/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H.
What are the key properties of 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 812.39 g/mol, XLogP of 6.18, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 159187879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).