tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C23H29BrN6O2 — CID 67080983

IUPACtert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1
InChIInChI=1S/C23H29BrN6O2/c1-23(2,3)32-22(31)29-16-7-5-9-30(14-16)20-17(24)12-27-21-19(20)18(13-28-21)26-11-15-6-4-8-25-10-15/h4,6,8,10,12-13,16,26H,5,7,9,11,14H2,1-3H3,(H,27,28)(H,29,31)
InChIKeyMWVKPMGHRFGDEZ-UHFFFAOYSA-N
MW501.43 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67080983) has the molecular formula C23H29BrN6O2 and a molecular weight of 501.43 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
PubChem CID67080983
Molecular FormulaC23H29BrN6O2
Molecular Weight501.43 g/mol
Exact Mass500.15
IUPAC Nametert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1
InChIInChI=1S/C23H29BrN6O2/c1-23(2,3)32-22(31)29-16-7-5-9-30(14-16)20-17(24)12-27-21-19(20)18(13-28-21)26-11-15-6-4-8-25-10-15/h4,6,8,10,12-13,16,26H,5,7,9,11,14H2,1-3H3,(H,27,28)(H,29,31)
InChIKeyMWVKPMGHRFGDEZ-UHFFFAOYSA-N
XLogP4.83
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080915
tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081713
tert-butyl N-[(3R)-1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081626
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045343
[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081480
tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045494
tert-butyl N-[(3R)-1-[5-bromo-3-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045242
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
[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081421
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653
tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate
CID 68764076
[1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
CID 129110858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67080983) is tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2c(Br)cnc3[nH]cc(NCc4cccnc4)c23)C1.
What is the InChIKey of tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is MWVKPMGHRFGDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6O2/c1-23(2,3)32-22(31)29-16-7-5-9-30(14-16)20-17(24)12-27-21-19(20)18(13-28-21)26-11-15-6-4-8-25-10-15/h4,6,8,10,12-13,16,26H,5,7,9,11,14H2,1-3H3,(H,27,28)(H,29,31).
What are the key properties of tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 501.43 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67080983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).