tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate

C21H35N7O3 — CID 171802462

IUPACtert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCn1cnc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C21H35N7O3/c1-7-27-12-22-16-17(25-19(26-18(16)27)24-15(11-29)13(2)3)23-14-8-9-28(10-14)20(30)31-21(4,5)6/h12-15,29H,7-11H2,1-6H3,(H2,23,24,25,26)/t14-,15-/m0/s1
InChIKeySYTNKINGIPLADW-GJZGRUSLSA-N
MW433.56 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 171802462) has the molecular formula C21H35N7O3 and a molecular weight of 433.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate
PubChem CID171802462
Molecular FormulaC21H35N7O3
Molecular Weight433.56 g/mol
Exact Mass433.28
IUPAC Nametert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCn1cnc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C21H35N7O3/c1-7-27-12-22-16-17(25-19(26-18(16)27)24-15(11-29)13(2)3)23-14-8-9-28(10-14)20(30)31-21(4,5)6/h12-15,29H,7-11H2,1-6H3,(H2,23,24,25,26)/t14-,15-/m0/s1
InChIKeySYTNKINGIPLADW-GJZGRUSLSA-N
XLogP2.70
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 171802383
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
(3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide
CID 171802466
tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
CID 90168720
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 171482996
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 175562061
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
CID 90387015
tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168815
ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol
CID 143811163
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
CID 103820851

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate (CID 171802462) is tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate is CCn1cnc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)nc(N[C@@H](CO)C(C)C)nc21.
What is the InChIKey of tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is SYTNKINGIPLADW-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H35N7O3/c1-7-27-12-22-16-17(25-19(26-18(16)27)24-15(11-29)13(2)3)23-14-8-9-28(10-14)20(30)31-21(4,5)6/h12-15,29H,7-11H2,1-6H3,(H2,23,24,25,26)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 433.56 g/mol, XLogP of 2.70, 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-[[9-ethyl-2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]purin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171802462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).