tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C55H81Cl2N21O6Si — CID 158073168

IUPACtert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2cnn3COCC[Si](C)(C)C)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC[C@H](Nc2ncnc3[nH]ncc23)C1.c1nc(N[C@H]2CCNC2)c2cn[nH]c2n1
InChIInChI=1S/C20H34N6O3Si.C17H17Cl2N7O.C9H12N6.C9H18N2O2/c1-20(2,3)29-19(27)25-8-7-15(12-25)24-17-16-11-23-26(18(16)22-13-21-17)14-28-9-10-30(4,5)6;18-10-3-11(19)5-13(4-10)20-7-15(27)26-2-1-12(8-26)24-16-14-6-23-25-17(14)22-9-21-16;1-2-10-3-6(1)14-8-7-4-13-15-9(7)12-5-11-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h11,13,15H,7-10,12,14H2,1-6H3,(H,21,22,24);3-6,9,12,20H,1-2,7-8H2,(H2,21,22,23,24,25);4-6,10H,1-3H2,(H2,11,12,13,14,15);7H,4-6,10H2,1-3H3/t15-;12-;6-;7-/m0000/s1
InChIKeyFMBASKPPYNCGAO-GZJCVYMRSA-N
MW1231.39 g/mol
LogP7.43
Rot. Bonds14

About tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 158073168) has the molecular formula C55H81Cl2N21O6Si and a molecular weight of 1231.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID158073168
Molecular FormulaC55H81Cl2N21O6Si
Molecular Weight1231.39 g/mol
Exact Mass1229.58
IUPAC Nametert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2cnn3COCC[Si](C)(C)C)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC[C@H](Nc2ncnc3[nH]ncc23)C1.c1nc(N[C@H]2CCNC2)c2cn[nH]c2n1
InChIInChI=1S/C20H34N6O3Si.C17H17Cl2N7O.C9H12N6.C9H18N2O2/c1-20(2,3)29-19(27)25-8-7-15(12-25)24-17-16-11-23-26(18(16)22-13-21-17)14-28-9-10-30(4,5)6;18-10-3-11(19)5-13(4-10)20-7-15(27)26-2-1-12(8-26)24-16-14-6-23-25-17(14)22-9-21-16;1-2-10-3-6(1)14-8-7-4-13-15-9(7)12-5-11-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h11,13,15H,7-10,12,14H2,1-6H3,(H,21,22,24);3-6,9,12,20H,1-2,7-8H2,(H2,21,22,23,24,25);4-6,10H,1-3H2,(H2,11,12,13,14,15);7H,4-6,10H2,1-3H3/t15-;12-;6-;7-/m0000/s1
InChIKeyFMBASKPPYNCGAO-GZJCVYMRSA-N
XLogP7.43
TPSA327.31 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.39
LogP ≤ 57.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-(3,5-dichloroanilino)-1-[(2R,3S)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56969437
2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56969654
2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 56970064
2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
CID 67517225
2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
CID 67517226
2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
CID 67518327
2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 76452743
(R)-2-(3,5-dichlorophenylamino)-1-(3-(methyl(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)piperidin-1-yl)ethanone
CID 86706448
2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 118906721
2-(3,5-dichloroanilino)-1-[(2S,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906808
2-(3,5-dichloroanilino)-1-[(2S,3S)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906809
2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 126509155

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 158073168) is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CC[C@H](N)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2cnn3COCC[Si](C)(C)C)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC[C@H](Nc2ncnc3[nH]ncc23)C1.c1nc(N[C@H]2CCNC2)c2cn[nH]c2n1.
What is the InChIKey of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is FMBASKPPYNCGAO-GZJCVYMRSA-N. The full InChI is InChI=1S/C20H34N6O3Si.C17H17Cl2N7O.C9H12N6.C9H18N2O2/c1-20(2,3)29-19(27)25-8-7-15(12-25)24-17-16-11-23-26(18(16)22-13-21-17)14-28-9-10-30(4,5)6;18-10-3-11(19)5-13(4-10)20-7-15(27)26-2-1-12(8-26)24-16-14-6-23-25-17(14)22-9-21-16;1-2-10-3-6(1)14-8-7-4-13-15-9(7)12-5-11-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h11,13,15H,7-10,12,14H2,1-6H3,(H,21,22,24);3-6,9,12,20H,1-2,7-8H2,(H2,21,22,23,24,25);4-6,10H,1-3H2,(H2,11,12,13,14,15);7H,4-6,10H2,1-3H3/t15-;12-;6-;7-/m0000/s1.
What are the key properties of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 1231.39 g/mol, XLogP of 7.43, 14 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]ethanone;N-[(3S)-pyrrolidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158073168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).