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

C21H32BrN5O3 — CID 67081713

IUPACtert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCOCCCNc1c[nH]c2ncc(Br)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C21H32BrN5O3/c1-21(2,3)30-20(28)26-14-7-5-9-27(13-14)18-15(22)11-24-19-17(18)16(12-25-19)23-8-6-10-29-4/h11-12,14,23H,5-10,13H2,1-4H3,(H,24,25)(H,26,28)/t14-/m1/s1
InChIKeyZLEDYTSETRDMIA-CQSZACIVSA-N
MW482.42 g/mol
LogP4.27
Rot. Bonds7

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

tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67081713) has the molecular formula C21H32BrN5O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
PubChem CID67081713
Molecular FormulaC21H32BrN5O3
Molecular Weight482.42 g/mol
Exact Mass481.17
IUPAC Nametert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCOCCCNc1c[nH]c2ncc(Br)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C21H32BrN5O3/c1-21(2,3)30-20(28)26-14-7-5-9-27(13-14)18-15(22)11-24-19-17(18)16(12-25-19)23-8-6-10-29-4/h11-12,14,23H,5-10,13H2,1-4H3,(H,24,25)(H,26,28)/t14-/m1/s1
InChIKeyZLEDYTSETRDMIA-CQSZACIVSA-N
XLogP4.27
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
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-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081626
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
[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081421
[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045451
[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-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 67045716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67081713) is tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is COCCCNc1c[nH]c2ncc(Br)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is ZLEDYTSETRDMIA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H32BrN5O3/c1-21(2,3)30-20(28)26-14-7-5-9-27(13-14)18-15(22)11-24-19-17(18)16(12-25-19)23-8-6-10-29-4/h11-12,14,23H,5-10,13H2,1-4H3,(H,24,25)(H,26,28)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 482.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67081713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).