2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide

C62H70N12O10S2 — CID 170413867

IUPAC2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide
SMILESCCCCc1nc2c(cnn2C)c(=O)n1Cc1ccc(-c2ccc(C(CCC)c3nc4cn(C)nc4c(=O)n3Cc3ccc(-c4ccccc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C62H70N12O10S2/c1-11-15-21-55-65-59-51(31-63-72(59)10)61(75)73(55)32-41-22-26-47(45(28-41)36-82-14-4)50-27-24-43(30-54(50)86(79,80)70-58-38(6)40(8)84-68-58)48(18-12-2)60-64-52-34-71(9)66-56(52)62(76)74(60)33-42-23-25-46(44(29-42)35-81-13-3)49-19-16-17-20-53(49)85(77,78)69-57-37(5)39(7)83-67-57/h16-17,19-20,22-31,34,48H,11-15,18,21,32-33,35-36H2,1-10H3,(H,67,69)(H,68,70)
InChIKeyQOSBIMRTDPKFHB-UHFFFAOYSA-N
MW1207.45 g/mol
LogP10.16
Rot. Bonds25

About 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide

2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide (PubChem CID 170413867) has the molecular formula C62H70N12O10S2 and a molecular weight of 1207.45 g/mol. Its IUPAC name is 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide
PubChem CID170413867
Molecular FormulaC62H70N12O10S2
Molecular Weight1207.45 g/mol
Exact Mass1206.48
IUPAC Name2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide
SMILESCCCCc1nc2c(cnn2C)c(=O)n1Cc1ccc(-c2ccc(C(CCC)c3nc4cn(C)nc4c(=O)n3Cc3ccc(-c4ccccc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C62H70N12O10S2/c1-11-15-21-55-65-59-51(31-63-72(59)10)61(75)73(55)32-41-22-26-47(45(28-41)36-82-14-4)50-27-24-43(30-54(50)86(79,80)70-58-38(6)40(8)84-68-58)48(18-12-2)60-64-52-34-71(9)66-56(52)62(76)74(60)33-42-23-25-46(44(29-42)35-81-13-3)49-19-16-17-20-53(49)85(77,78)69-57-37(5)39(7)83-67-57/h16-17,19-20,22-31,34,48H,11-15,18,21,32-33,35-36H2,1-10H3,(H,67,69)(H,68,70)
InChIKeyQOSBIMRTDPKFHB-UHFFFAOYSA-N
XLogP10.16
TPSA268.28 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.45
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide?
The IUPAC name of 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide (CID 170413867) is 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide is CCCCc1nc2c(cnn2C)c(=O)n1Cc1ccc(-c2ccc(C(CCC)c3nc4cn(C)nc4c(=O)n3Cc3ccc(-c4ccccc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide?
The InChIKey is QOSBIMRTDPKFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N12O10S2/c1-11-15-21-55-65-59-51(31-63-72(59)10)61(75)73(55)32-41-22-26-47(45(28-41)36-82-14-4)50-27-24-43(30-54(50)86(79,80)70-58-38(6)40(8)84-68-58)48(18-12-2)60-64-52-34-71(9)66-56(52)62(76)74(60)33-42-23-25-46(44(29-42)35-81-13-3)49-19-16-17-20-53(49)85(77,78)69-57-37(5)39(7)83-67-57/h16-17,19-20,22-31,34,48H,11-15,18,21,32-33,35-36H2,1-10H3,(H,67,69)(H,68,70).
What are the key properties of 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide?
2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide has a molecular weight of 1207.45 g/mol, XLogP of 10.16, 25 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-butyl-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-[1-[6-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 170413867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).