tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate

C27H29N7O4 — CID 138677140

IUPACtert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H29N7O4/c1-27(2,3)38-26(37)32-14-13-20(15-32)34-23-21(22(28)29-16-30-23)33(25(34)36)19-11-9-18(10-12-19)31-24(35)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3,(H,31,35)(H2,28,29,30)/t20-/m1/s1
InChIKeySVCPLQSFXRAWHG-HXUWFJFHSA-N
MW515.57 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 138677140) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
PubChem CID138677140
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Nametert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H29N7O4/c1-27(2,3)38-26(37)32-14-13-20(15-32)34-23-21(22(28)29-16-30-23)33(25(34)36)19-11-9-18(10-12-19)31-24(35)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3,(H,31,35)(H2,28,29,30)/t20-/m1/s1
InChIKeySVCPLQSFXRAWHG-HXUWFJFHSA-N
XLogP3.60
TPSA137.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677117
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate
CID 138705238
tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate
CID 138705236
3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid
CID 135312048
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide
CID 158096501
tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 175992145
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(2-methoxyethylamino)-4-methylpent-2-enenitrile
CID 122511465
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
CID 122511816
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate (CID 138677140) is tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The InChIKey is SVCPLQSFXRAWHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-27(2,3)38-26(37)32-14-13-20(15-32)34-23-21(22(28)29-16-30-23)33(25(34)36)19-11-9-18(10-12-19)31-24(35)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3,(H,31,35)(H2,28,29,30)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138677140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).