tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate

C21H26BrN5O3 — CID 87669835

IUPACtert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2ccncc2NC(=O)c2cccc(Br)n2)C1
InChIInChI=1S/C21H26BrN5O3/c1-21(2,3)30-20(29)24-14-6-5-11-27(13-14)17-9-10-23-12-16(17)26-19(28)15-7-4-8-18(22)25-15/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyWGOFEUMIJBOWHJ-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 87669835) has the molecular formula C21H26BrN5O3 and a molecular weight of 476.38 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID87669835
Molecular FormulaC21H26BrN5O3
Molecular Weight476.38 g/mol
Exact Mass475.12
IUPAC Nametert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2ccncc2NC(=O)c2cccc(Br)n2)C1
InChIInChI=1S/C21H26BrN5O3/c1-21(2,3)30-20(29)24-14-6-5-11-27(13-14)17-9-10-23-12-16(17)26-19(28)15-7-4-8-18(22)25-15/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyWGOFEUMIJBOWHJ-UHFFFAOYSA-N
XLogP3.98
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 58182165
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
[7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279858
tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate
CID 89182986
tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate
CID 86669212
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653
tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 59332261
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382
tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 67045305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 87669835) is tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2ccncc2NC(=O)c2cccc(Br)n2)C1.
What is the InChIKey of tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is WGOFEUMIJBOWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O3/c1-21(2,3)30-20(29)24-14-6-5-11-27(13-14)17-9-10-23-12-16(17)26-19(28)15-7-4-8-18(22)25-15/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,24,29)(H,26,28).
What are the key properties of tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 476.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 87669835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).