tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid

C69H82N24O5 — CID 158403926

IUPACtert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)Cc4ccccc4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)OC(C)(C)C)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(NC3CCNC3)ncnc21.O=C(O)Cc1ccccc1
InChIInChI=1S/C24H26N8O.C21H28N8O2.C16H20N8.C8H8O2/c1-3-32-23(18-12-25-16(2)26-13-18)30-21-22(27-15-28-24(21)32)29-19-9-10-31(14-19)20(33)11-17-7-5-4-6-8-17;1-6-29-18(14-9-22-13(2)23-10-14)27-16-17(24-12-25-19(16)29)26-15-7-8-28(11-15)20(30)31-21(3,4)5;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;9-8(10)6-7-4-2-1-3-5-7/h4-8,12-13,15,19H,3,9-11,14H2,1-2H3,(H,27,28,29);9-10,12,15H,6-8,11H2,1-5H3,(H,24,25,26);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-5H,6H2,(H,9,10)
InChIKeyGYLBICOSZHIICF-UHFFFAOYSA-N
MW1327.58 g/mol
LogP8.60
Rot. Bonds16

About tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid

tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid (PubChem CID 158403926) has the molecular formula C69H82N24O5 and a molecular weight of 1327.58 g/mol. Its IUPAC name is tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid.

Molecular Properties

Compound Nametert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid
PubChem CID158403926
Molecular FormulaC69H82N24O5
Molecular Weight1327.58 g/mol
Exact Mass1326.69
IUPAC Nametert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)Cc4ccccc4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)OC(C)(C)C)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(NC3CCNC3)ncnc21.O=C(O)Cc1ccccc1
InChIInChI=1S/C24H26N8O.C21H28N8O2.C16H20N8.C8H8O2/c1-3-32-23(18-12-25-16(2)26-13-18)30-21-22(27-15-28-24(21)32)29-19-9-10-31(14-19)20(33)11-17-7-5-4-6-8-17;1-6-29-18(14-9-22-13(2)23-10-14)27-16-17(24-12-25-19(16)29)26-15-7-8-28(11-15)20(30)31-21(3,4)5;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;9-8(10)6-7-4-2-1-3-5-7/h4-8,12-13,15,19H,3,9-11,14H2,1-2H3,(H,27,28,29);9-10,12,15H,6-8,11H2,1-5H3,(H,24,25,26);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-5H,6H2,(H,9,10)
InChIKeyGYLBICOSZHIICF-UHFFFAOYSA-N
XLogP8.60
TPSA343.41 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.58
LogP ≤ 58.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;pyrazine-2-carbonitrile;pyrazin-2-ylmethanamine;3-(trifluoromethyl)imidazo[1,5-a]pyrazine;3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine;2,2,2-trifluoro-N-(pyrazin-2-ylmethyl)acetamide
CID 158826165
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;methane
CID 157148697
2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;1-[3-[[(3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide
CID 157152468
(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol
CID 157316411
N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]ethyl]-2-(4-tert-butylphenyl)acetamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]ethyl]-2-(4-tert-butylphenyl)acetamide
CID 157378910
3-(isocyanomethyl)-6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridine;N-methyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetic acid
CID 157462016
tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-aminoethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-[[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-[[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-[4-(2-propan-2-yl-3H-pyrrol-4-yl)phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrazine
CID 157933373
1-[4-[[3-(1H-benzimidazol-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone;3-(1H-benzimidazol-2-ylmethyl)-2-(piperazin-1-ylmethyl)imidazo[4,5-b]pyridine;bis(benzotriazol-1-yl 2-phenylethaneperoxoate);2-phenylacetic acid
CID 157997002
tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;tert-butyl N-methyl-N-[2-[methyl-[2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetyl]amino]ethyl]carbamate;carbanide;ethane;methane;N-methyl-N-[2-(methylamino)ethyl]-2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetamide;2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetic acid;tris(yttrium);hydrochloride
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4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide;1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-pyridin-3-ylethanone;methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
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4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine
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benzoyl chloride;tert-butyl 2-[[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]carbamoyl]pyrrolidine-1-carboxylate;dichloromethane;N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]benzamide;N-[6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]pyrrolidine-2-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158254750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid?
The IUPAC name of tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid (CID 158403926) is tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid.
What is the SMILES notation for tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid?
The canonical SMILES for tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid is CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)Cc4ccccc4)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)OC(C)(C)C)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(NC3CCNC3)ncnc21.O=C(O)Cc1ccccc1.
What is the InChIKey of tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid?
The InChIKey is GYLBICOSZHIICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O.C21H28N8O2.C16H20N8.C8H8O2/c1-3-32-23(18-12-25-16(2)26-13-18)30-21-22(27-15-28-24(21)32)29-19-9-10-31(14-19)20(33)11-17-7-5-4-6-8-17;1-6-29-18(14-9-22-13(2)23-10-14)27-16-17(24-12-25-19(16)29)26-15-7-8-28(11-15)20(30)31-21(3,4)5;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;9-8(10)6-7-4-2-1-3-5-7/h4-8,12-13,15,19H,3,9-11,14H2,1-2H3,(H,27,28,29);9-10,12,15H,6-8,11H2,1-5H3,(H,24,25,26);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-5H,6H2,(H,9,10).
What are the key properties of tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid?
tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid has a molecular weight of 1327.58 g/mol, XLogP of 8.60, 16 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;1-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-2-phenylethanone;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-pyrrolidin-3-ylpurin-6-amine;2-phenylacetic acid is sourced from PubChem (CID 158403926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).