tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate

C21H34FN7O3 — CID 171802383

IUPACtert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC[C@H](Nc1nc(NC2CN(C(=O)OC(C)(C)C)CC2F)c2ncn(CC)c2n1)[C@@H](C)O
InChIInChI=1S/C21H34FN7O3/c1-7-14(12(3)30)25-19-26-17(16-18(27-19)28(8-2)11-23-16)24-15-10-29(9-13(15)22)20(31)32-21(4,5)6/h11-15,30H,7-10H2,1-6H3,(H2,24,25,26,27)/t12-,13?,14+,15?/m1/s1
InChIKeyAIZQBYPLPPOBGO-JLVJUDLZSA-N
MW451.55 g/mol
LogP2.79
Rot. Bonds7

About tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 171802383) has the molecular formula C21H34FN7O3 and a molecular weight of 451.55 g/mol. Its IUPAC name is tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate
PubChem CID171802383
Molecular FormulaC21H34FN7O3
Molecular Weight451.55 g/mol
Exact Mass451.27
IUPAC Nametert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC[C@H](Nc1nc(NC2CN(C(=O)OC(C)(C)C)CC2F)c2ncn(CC)c2n1)[C@@H](C)O
InChIInChI=1S/C21H34FN7O3/c1-7-14(12(3)30)25-19-26-17(16-18(27-19)28(8-2)11-23-16)24-15-10-29(9-13(15)22)20(31)32-21(4,5)6/h11-15,30H,7-10H2,1-6H3,(H2,24,25,26,27)/t12-,13?,14+,15?/m1/s1
InChIKeyAIZQBYPLPPOBGO-JLVJUDLZSA-N
XLogP2.79
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 171802462
tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
CID 169259222
3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
CID 71053736
tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 169074521
CID 89304345
CID 89304345
3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67002790
tert-butyl (3S,4S)-3-fluoro-4-[[4-fluoro-6-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)imidazo[1,2-a]pyrazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 164561105
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468905
tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171536983
tert-butyl (3S,4S)-3-fluoro-4-[[4-fluoro-6-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 166961773
tert-butyl (3S,4S)-3-fluoro-4-[(6-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 166962136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 171802383) is tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate is CC[C@H](Nc1nc(NC2CN(C(=O)OC(C)(C)C)CC2F)c2ncn(CC)c2n1)[C@@H](C)O.
What is the InChIKey of tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is AIZQBYPLPPOBGO-JLVJUDLZSA-N. The full InChI is InChI=1S/C21H34FN7O3/c1-7-14(12(3)30)25-19-26-17(16-18(27-19)28(8-2)11-23-16)24-15-10-29(9-13(15)22)20(31)32-21(4,5)6/h11-15,30H,7-10H2,1-6H3,(H2,24,25,26,27)/t12-,13?,14+,15?/m1/s1.
What are the key properties of tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 171802383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).