4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide

C46H47N11O5S — CID 135257954

IUPAC4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCCC(CCc1ccc(CC(=O)c2ccncc2)cc1Nc1ncc2c(n1)N(C(CC)CC)C(=O)C2)N1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc21
InChIInChI=1S/C46H47N11O5S/c1-4-35(5-2)56-41(59)25-32-28-50-46(54-43(32)56)52-38-23-29(24-39(58)31-18-21-47-22-19-31)10-11-30(38)12-15-36(6-3)57-42(60)26-33-27-49-45(53-44(33)57)51-34-13-16-37(17-14-34)63(61,62)55-40-9-7-8-20-48-40/h7-11,13-14,16-23,27-28,35-36H,4-6,12,15,24-26H2,1-3H3,(H,48,55)(H,49,51,53)(H,50,52,54)
InChIKeyJJKXSLSKZRVSRL-UHFFFAOYSA-N
MW866.02 g/mol
LogP7.15
Rot. Bonds18

About 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide

4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 135257954) has the molecular formula C46H47N11O5S and a molecular weight of 866.02 g/mol. Its IUPAC name is 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID135257954
Molecular FormulaC46H47N11O5S
Molecular Weight866.02 g/mol
Exact Mass865.35
IUPAC Name4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCCC(CCc1ccc(CC(=O)c2ccncc2)cc1Nc1ncc2c(n1)N(C(CC)CC)C(=O)C2)N1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc21
InChIInChI=1S/C46H47N11O5S/c1-4-35(5-2)56-41(59)25-32-28-50-46(54-43(32)56)52-38-23-29(24-39(58)31-18-21-47-22-19-31)10-11-30(38)12-15-36(6-3)57-42(60)26-33-27-49-45(53-44(33)57)51-34-13-16-37(17-14-34)63(61,62)55-40-9-7-8-20-48-40/h7-11,13-14,16-23,27-28,35-36H,4-6,12,15,24-26H2,1-3H3,(H,48,55)(H,49,51,53)(H,50,52,54)
InChIKeyJJKXSLSKZRVSRL-UHFFFAOYSA-N
XLogP7.15
TPSA205.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.02
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide (CID 135257954) is 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide is CCC(CCc1ccc(CC(=O)c2ccncc2)cc1Nc1ncc2c(n1)N(C(CC)CC)C(=O)C2)N1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc21.
What is the InChIKey of 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is JJKXSLSKZRVSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N11O5S/c1-4-35(5-2)56-41(59)25-32-28-50-46(54-43(32)56)52-38-23-29(24-39(58)31-18-21-47-22-19-31)10-11-30(38)12-15-36(6-3)57-42(60)26-33-27-49-45(53-44(33)57)51-34-13-16-37(17-14-34)63(61,62)55-40-9-7-8-20-48-40/h7-11,13-14,16-23,27-28,35-36H,4-6,12,15,24-26H2,1-3H3,(H,48,55)(H,49,51,53)(H,50,52,54).
What are the key properties of 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide?
4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 866.02 g/mol, XLogP of 7.15, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-oxo-7-[1-[2-[(6-oxo-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4-(2-oxo-2-pyridin-4-ylethyl)phenyl]pentan-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 135257954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).