tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate

C33H41BrN8O4 — CID 178180553

IUPACtert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2nc3ncc(Br)c(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3[nH]2)c(C)n1-c1cccc(NC(=O)CN2CCOCC2)c1
InChIInChI=1S/C33H41BrN8O4/c1-20-15-25(21(2)42(20)24-8-6-7-22(16-24)36-27(43)19-40-11-13-45-14-12-40)30-38-29-28(26(34)17-35-31(29)39-30)37-23-9-10-41(18-23)32(44)46-33(3,4)5/h6-8,15-17,23H,9-14,18-19H2,1-5H3,(H,36,43)(H2,35,37,38,39)/t23-/m0/s1
InChIKeyVWKOXFIPSSMSDP-QHCPKHFHSA-N
MW693.65 g/mol
LogP5.49
Rot. Bonds7

About tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 178180553) has the molecular formula C33H41BrN8O4 and a molecular weight of 693.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate
PubChem CID178180553
Molecular FormulaC33H41BrN8O4
Molecular Weight693.65 g/mol
Exact Mass692.24
IUPAC Nametert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2nc3ncc(Br)c(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3[nH]2)c(C)n1-c1cccc(NC(=O)CN2CCOCC2)c1
InChIInChI=1S/C33H41BrN8O4/c1-20-15-25(21(2)42(20)24-8-6-7-22(16-24)36-27(43)19-40-11-13-45-14-12-40)30-38-29-28(26(34)17-35-31(29)39-30)37-23-9-10-41(18-23)32(44)46-33(3,4)5/h6-8,15-17,23H,9-14,18-19H2,1-5H3,(H,36,43)(H2,35,37,38,39)/t23-/m0/s1
InChIKeyVWKOXFIPSSMSDP-QHCPKHFHSA-N
XLogP5.49
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide
CID 178180561
N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 178180564
N-[4-[3-(7-amino-6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-piperazin-1-ylacetamide
CID 167147873
2-[4-[6-bromo-7-[(1-ethylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-methylphenoxy]-N-methylacetamide
CID 122446530
2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide
CID 175971081
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
N-(3-bromo-4-methylphenyl)-2-morpholin-4-ylacetamide;hydrochloride
CID 90485324
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
CID 90387015
tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 167351130
2-[4-[6-bromo-7-[(1-ethylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-fluorophenoxy]-N-methylacetamide
CID 122446476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate (CID 178180553) is tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate is Cc1cc(-c2nc3ncc(Br)c(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3[nH]2)c(C)n1-c1cccc(NC(=O)CN2CCOCC2)c1.
What is the InChIKey of tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VWKOXFIPSSMSDP-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H41BrN8O4/c1-20-15-25(21(2)42(20)24-8-6-7-22(16-24)36-27(43)19-40-11-13-45-14-12-40)30-38-29-28(26(34)17-35-31(29)39-30)37-23-9-10-41(18-23)32(44)46-33(3,4)5/h6-8,15-17,23H,9-14,18-19H2,1-5H3,(H,36,43)(H2,35,37,38,39)/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 693.65 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-bromo-2-[2,5-dimethyl-1-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyrrol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178180553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).