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

C49H44N18O6 — CID 138705234

IUPACtert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C#N)n4)cc3)c3c(N)ncnc32)CC1c1ccc(NC(=O)c2ccc(-n3c(=O)n([C@@H]4CCNC4)c4ncnc(N)c43)cc2)nc1C#N
InChIInChI=1S/C49H44N18O6/c1-49(2,3)73-48(72)63-23-32(67-43-39(41(53)56-25-58-43)65(47(67)71)30-13-7-26(8-14-30)44(68)61-36-6-4-5-28(20-50)59-36)19-35(63)33-15-16-37(60-34(33)21-51)62-45(69)27-9-11-29(12-10-27)64-38-40(52)55-24-57-42(38)66(46(64)70)31-17-18-54-22-31/h4-16,24-25,31-32,35,54H,17-19,22-23H2,1-3H3,(H2,52,55,57)(H2,53,56,58)(H,59,61,68)(H,60,62,69)/t31-,32-,35?/m1/s1
InChIKeyCMBZVSMHJATAID-CEVFFHDCSA-N
MW981.01 g/mol
LogP4.14
Rot. Bonds9

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

tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 138705234) has the molecular formula C49H44N18O6 and a molecular weight of 981.01 g/mol. Its IUPAC name is tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID138705234
Molecular FormulaC49H44N18O6
Molecular Weight981.01 g/mol
Exact Mass980.37
IUPAC Nametert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C#N)n4)cc3)c3c(N)ncnc32)CC1c1ccc(NC(=O)c2ccc(-n3c(=O)n([C@@H]4CCNC4)c4ncnc(N)c43)cc2)nc1C#N
InChIInChI=1S/C49H44N18O6/c1-49(2,3)73-48(72)63-23-32(67-43-39(41(53)56-25-58-43)65(47(67)71)30-13-7-26(8-14-30)44(68)61-36-6-4-5-28(20-50)59-36)19-35(63)33-15-16-37(60-34(33)21-51)62-45(69)27-9-11-29(12-10-27)64-38-40(52)55-24-57-42(38)66(46(64)70)31-17-18-54-22-31/h4-16,24-25,31-32,35,54H,17-19,22-23H2,1-3H3,(H2,52,55,57)(H2,53,56,58)(H,59,61,68)(H,60,62,69)/t31-,32-,35?/m1/s1
InChIKeyCMBZVSMHJATAID-CEVFFHDCSA-N
XLogP4.14
TPSA330.59 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.01
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[4-[7-methyl-6-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 127046094
4-[8-amino-7-[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]pyrrolidin-3-yl]-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-7-ium-1-yl]-N-pyridin-2-ylbenzamide
CID 123398222
2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium
CID 147122248
4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]purin-9-yl]pyrrolidine-1-carboxylate
CID 157526957
4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 159647691
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 159887016
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162101044
Tert-butyl 4-[2-chloro-7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
CID 171068209
tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 171068212
2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methylpurin-8-one
CID 171068217
7-[4-[8-[(2,4-Difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile
CID 171068218
Tert-butyl 3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-8-oxopurin-9-yl]piperidine-1-carboxylate
CID 171068254

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate (CID 138705234) is tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C#N)n4)cc3)c3c(N)ncnc32)CC1c1ccc(NC(=O)c2ccc(-n3c(=O)n([C@@H]4CCNC4)c4ncnc(N)c43)cc2)nc1C#N.
What is the InChIKey of tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is CMBZVSMHJATAID-CEVFFHDCSA-N. The full InChI is InChI=1S/C49H44N18O6/c1-49(2,3)73-48(72)63-23-32(67-43-39(41(53)56-25-58-43)65(47(67)71)30-13-7-26(8-14-30)44(68)61-36-6-4-5-28(20-50)59-36)19-35(63)33-15-16-37(60-34(33)21-51)62-45(69)27-9-11-29(12-10-27)64-38-40(52)55-24-57-42(38)66(46(64)70)31-17-18-54-22-31/h4-16,24-25,31-32,35,54H,17-19,22-23H2,1-3H3,(H2,52,55,57)(H2,53,56,58)(H,59,61,68)(H,60,62,69)/t31-,32-,35?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 981.01 g/mol, XLogP of 4.14, 9 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]-2-[6-[[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]benzoyl]amino]-2-cyano-3-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138705234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).