3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide

C50H68N12O7S — CID 137099403

IUPAC3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CC(C)C(C)N3CCN(CC(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)CC3)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C50H68N12O7S/c1-9-13-38-43-45(59(7)56-38)49(64)54-47(52-43)36-28-33(15-17-41(36)68-11-3)40(63)30-61-22-24-62(25-23-61)32(5)31(4)27-39-44-46(60(8)57-39)50(65)55-48(53-44)37-29-35(16-18-42(37)69-26-10-2)70(66,67)51-20-19-34-14-12-21-58(34)6/h15-18,28-29,31-32,34,51H,9-14,19-27,30H2,1-8H3,(H,52,54,64)(H,53,55,65)
InChIKeyWJWMFAMGVASILP-UHFFFAOYSA-N
MW981.24 g/mol
LogP4.93
Rot. Bonds21

About 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide

3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide (PubChem CID 137099403) has the molecular formula C50H68N12O7S and a molecular weight of 981.24 g/mol. Its IUPAC name is 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
PubChem CID137099403
Molecular FormulaC50H68N12O7S
Molecular Weight981.24 g/mol
Exact Mass980.51
IUPAC Name3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CC(C)C(C)N3CCN(CC(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)CC3)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C50H68N12O7S/c1-9-13-38-43-45(59(7)56-38)49(64)54-47(52-43)36-28-33(15-17-41(36)68-11-3)40(63)30-61-22-24-62(25-23-61)32(5)31(4)27-39-44-46(60(8)57-39)50(65)55-48(53-44)37-29-35(16-18-42(37)69-26-10-2)70(66,67)51-20-19-34-14-12-21-58(34)6/h15-18,28-29,31-32,34,51H,9-14,19-27,30H2,1-8H3,(H,52,54,64)(H,53,55,65)
InChIKeyWJWMFAMGVASILP-UHFFFAOYSA-N
XLogP4.93
TPSA218.56 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.24
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?
The IUPAC name of 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide (CID 137099403) is 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CC(C)C(C)N3CCN(CC(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)CC3)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?
The InChIKey is WJWMFAMGVASILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N12O7S/c1-9-13-38-43-45(59(7)56-38)49(64)54-47(52-43)36-28-33(15-17-41(36)68-11-3)40(63)30-61-22-24-62(25-23-61)32(5)31(4)27-39-44-46(60(8)57-39)50(65)55-48(53-44)37-29-35(16-18-42(37)69-26-10-2)70(66,67)51-20-19-34-14-12-21-58(34)6/h15-18,28-29,31-32,34,51H,9-14,19-27,30H2,1-8H3,(H,52,54,64)(H,53,55,65).
What are the key properties of 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?
3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide has a molecular weight of 981.24 g/mol, XLogP of 4.93, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-[2-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylbutyl]-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 137099403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).