bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate

C87H110N24O19S4 — CID 87939760

IUPACbis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C(OC(=O)OC(N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)CC4)ccc3OCC)nc12
InChIInChI=1S/C87H110N24O19S4/c1-13-21-61-69-73(100(9)96-61)81(112)92-77(88-69)57-49-53(25-29-65(57)125-17-5)131(117,118)108-41-33-104(34-42-108)85(105-35-43-109(44-36-105)132(119,120)54-26-30-66(126-18-6)58(50-54)78-89-70-62(22-14-2)97-101(10)74(70)82(113)93-78)129-87(116)130-86(106-37-45-110(46-38-106)133(121,122)55-27-31-67(127-19-7)59(51-55)79-90-71-63(23-15-3)98-102(11)75(71)83(114)94-79)107-39-47-111(48-40-107)134(123,124)56-28-32-68(128-20-8)60(52-56)80-91-72-64(24-16-4)99-103(12)76(72)84(115)95-80/h25-32,49-52,85-86H,13-24,33-48H2,1-12H3,(H,88,92,112)(H,89,93,113)(H,90,94,114)(H,91,95,115)
InChIKeyQGKQKQSZONAGLB-UHFFFAOYSA-N
MW1924.25 g/mol
LogP5.69
Rot. Bonds34

About bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate

bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate (PubChem CID 87939760) has the molecular formula C87H110N24O19S4 and a molecular weight of 1924.25 g/mol. Its IUPAC name is bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate.

Molecular Properties

Compound Namebis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate
PubChem CID87939760
Molecular FormulaC87H110N24O19S4
Molecular Weight1924.25 g/mol
Exact Mass1922.73
IUPAC Namebis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C(OC(=O)OC(N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)CC4)ccc3OCC)nc12
InChIInChI=1S/C87H110N24O19S4/c1-13-21-61-69-73(100(9)96-61)81(112)92-77(88-69)57-49-53(25-29-65(57)125-17-5)131(117,118)108-41-33-104(34-42-108)85(105-35-43-109(44-36-105)132(119,120)54-26-30-66(126-18-6)58(50-54)78-89-70-62(22-14-2)97-101(10)74(70)82(113)93-78)129-87(116)130-86(106-37-45-110(46-38-106)133(121,122)55-27-31-67(127-19-7)59(51-55)79-90-71-63(23-15-3)98-102(11)75(71)83(114)94-79)107-39-47-111(48-40-107)134(123,124)56-28-32-68(128-20-8)60(52-56)80-91-72-64(24-16-4)99-103(12)76(72)84(115)95-80/h25-32,49-52,85-86H,13-24,33-48H2,1-12H3,(H,88,92,112)(H,89,93,113)(H,90,94,114)(H,91,95,115)
InChIKeyQGKQKQSZONAGLB-UHFFFAOYSA-N
XLogP5.69
TPSA489.21 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.25
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate?
The IUPAC name of bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate (CID 87939760) is bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate.
What is the SMILES notation for bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate?
The canonical SMILES for bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C(OC(=O)OC(N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)N5CCN(S(=O)(=O)c6ccc(OCC)c(-c7nc8c(CCC)nn(C)c8c(=O)[nH]7)c6)CC5)CC4)ccc3OCC)nc12.
What is the InChIKey of bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate?
The InChIKey is QGKQKQSZONAGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H110N24O19S4/c1-13-21-61-69-73(100(9)96-61)81(112)92-77(88-69)57-49-53(25-29-65(57)125-17-5)131(117,118)108-41-33-104(34-42-108)85(105-35-43-109(44-36-105)132(119,120)54-26-30-66(126-18-6)58(50-54)78-89-70-62(22-14-2)97-101(10)74(70)82(113)93-78)129-87(116)130-86(106-37-45-110(46-38-106)133(121,122)55-27-31-67(127-19-7)59(51-55)79-90-71-63(23-15-3)98-102(11)75(71)83(114)94-79)107-39-47-111(48-40-107)134(123,124)56-28-32-68(128-20-8)60(52-56)80-91-72-64(24-16-4)99-103(12)76(72)84(115)95-80/h25-32,49-52,85-86H,13-24,33-48H2,1-12H3,(H,88,92,112)(H,89,93,113)(H,90,94,114)(H,91,95,115).
What are the key properties of bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate?
bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate has a molecular weight of 1924.25 g/mol, XLogP of 5.69, 34 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl] carbonate is sourced from PubChem (CID 87939760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).