2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride

C31H47Cl2N7O7S — CID 142642403

IUPAC2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCC(=O)OCCN3CCOCC3)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C31H45N7O7S.2ClH/c1-4-6-25-28-29(35(3)34-25)31(40)33-30(32-28)24-22-23(7-8-26(24)44-18-5-2)46(41,42)38-13-11-36(12-14-38)10-9-27(39)45-21-17-37-15-19-43-20-16-37;;/h7-8,22H,4-6,9-21H2,1-3H3,(H,32,33,40);2*1H
InChIKeyRENVSSGWCWNCNY-UHFFFAOYSA-N
MW732.73 g/mol
LogP2.48
Rot. Bonds14

About 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride

2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride (PubChem CID 142642403) has the molecular formula C31H47Cl2N7O7S and a molecular weight of 732.73 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride
PubChem CID142642403
Molecular FormulaC31H47Cl2N7O7S
Molecular Weight732.73 g/mol
Exact Mass731.26
IUPAC Name2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCC(=O)OCCN3CCOCC3)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C31H45N7O7S.2ClH/c1-4-6-25-28-29(35(3)34-25)31(40)33-30(32-28)24-22-23(7-8-26(24)44-18-5-2)46(41,42)38-13-11-36(12-14-38)10-9-27(39)45-21-17-37-15-19-43-20-16-37;;/h7-8,22H,4-6,9-21H2,1-3H3,(H,32,33,40);2*1H
InChIKeyRENVSSGWCWNCNY-UHFFFAOYSA-N
XLogP2.48
TPSA152.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride?
The IUPAC name of 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride (CID 142642403) is 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride?
The canonical SMILES for 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride is CCCOc1ccc(S(=O)(=O)N2CCN(CCC(=O)OCCN3CCOCC3)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.Cl.Cl.
What is the InChIKey of 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride?
The InChIKey is RENVSSGWCWNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O7S.2ClH/c1-4-6-25-28-29(35(3)34-25)31(40)33-30(32-28)24-22-23(7-8-26(24)44-18-5-2)46(41,42)38-13-11-36(12-14-38)10-9-27(39)45-21-17-37-15-19-43-20-16-37;;/h7-8,22H,4-6,9-21H2,1-3H3,(H,32,33,40);2*1H.
What are the key properties of 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride?
2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride has a molecular weight of 732.73 g/mol, XLogP of 2.48, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride is sourced from PubChem (CID 142642403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).