tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate

C22H27BrN6O3 — CID 129062408

IUPACtert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2c(Br)nc3c(N[C@@H]4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
InChIInChI=1S/C22H27BrN6O3/c1-22(2,3)32-21(30)28-10-9-15(12-28)26-18-17-19(25-13-24-18)29(20(23)27-17)11-14-5-7-16(31-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H,24,25,26)/t15-/m1/s1
InChIKeyXWOCSOQKSBTWHT-OAHLLOKOSA-N
MW503.40 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 129062408) has the molecular formula C22H27BrN6O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
PubChem CID129062408
Molecular FormulaC22H27BrN6O3
Molecular Weight503.40 g/mol
Exact Mass502.13
IUPAC Nametert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2c(Br)nc3c(N[C@@H]4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
InChIInChI=1S/C22H27BrN6O3/c1-22(2,3)32-21(30)28-10-9-15(12-28)26-18-17-19(25-13-24-18)29(20(23)27-17)11-14-5-7-16(31-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H,24,25,26)/t15-/m1/s1
InChIKeyXWOCSOQKSBTWHT-OAHLLOKOSA-N
XLogP4.07
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 118525093
tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 118525095
tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
CID 90168720
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168815
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine
CID 160775497
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623720
2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 135204286
tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118636006

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate (CID 129062408) is tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2c(Br)nc3c(N[C@@H]4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XWOCSOQKSBTWHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27BrN6O3/c1-22(2,3)32-21(30)28-10-9-15(12-28)26-18-17-19(25-13-24-18)29(20(23)27-17)11-14-5-7-16(31-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H,24,25,26)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 503.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129062408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).