tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate

C27H27N9O4 — CID 138677117

IUPACtert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C#N)n4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H27N9O4/c1-27(2,3)40-26(39)34-12-11-19(14-34)36-23-21(22(29)30-15-31-23)35(25(36)38)18-9-7-16(8-10-18)24(37)33-20-6-4-5-17(13-28)32-20/h4-10,15,19H,11-12,14H2,1-3H3,(H2,29,30,31)(H,32,33,37)/t19-/m1/s1
InChIKeyZBNCXSJSSBOEGH-LJQANCHMSA-N
MW541.57 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 138677117) has the molecular formula C27H27N9O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
PubChem CID138677117
Molecular FormulaC27H27N9O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Nametert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C#N)n4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H27N9O4/c1-27(2,3)40-26(39)34-12-11-19(14-34)36-23-21(22(29)30-15-31-23)35(25(36)38)18-9-7-16(8-10-18)24(37)33-20-6-4-5-17(13-28)32-20/h4-10,15,19H,11-12,14H2,1-3H3,(H2,29,30,31)(H,32,33,37)/t19-/m1/s1
InChIKeyZBNCXSJSSBOEGH-LJQANCHMSA-N
XLogP2.87
TPSA174.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677140
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 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid
CID 135312048
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
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
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-cyclohexyloxyphenyl)purin-8-one
CID 89455060
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one
CID 89455393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate (CID 138677117) is tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C#N)n4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZBNCXSJSSBOEGH-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27N9O4/c1-27(2,3)40-26(39)34-12-11-19(14-34)36-23-21(22(29)30-15-31-23)35(25(36)38)18-9-7-16(8-10-18)24(37)33-20-6-4-5-17(13-28)32-20/h4-10,15,19H,11-12,14H2,1-3H3,(H2,29,30,31)(H,32,33,37)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 541.57 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138677117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).