3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride

C32H41Cl5N6O3S — CID 157426667

IUPAC3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride
SMILESCC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CS(=O)(=O)CCCN4CCN(C(C)C)CC4)cc3)[nH]c(=O)c12.Cl.Cl
InChIInChI=1S/C32H39Cl3N6O3S.2ClH/c1-20(2)29-28-31(41(38-29)30-25(34)17-24(33)18-26(30)35)36-27(37-32(28)42)16-22-6-8-23(9-7-22)19-45(43,44)15-5-10-39-11-13-40(14-12-39)21(3)4;;/h6-9,17-18,20-21H,5,10-16,19H2,1-4H3,(H,36,37,42);2*1H
InChIKeyBTMPICIPYHVBKY-UHFFFAOYSA-N
MW767.05 g/mol
LogP6.96
Rot. Bonds11

About 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride

3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride (PubChem CID 157426667) has the molecular formula C32H41Cl5N6O3S and a molecular weight of 767.05 g/mol. Its IUPAC name is 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride
PubChem CID157426667
Molecular FormulaC32H41Cl5N6O3S
Molecular Weight767.05 g/mol
Exact Mass764.14
IUPAC Name3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride
SMILESCC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CS(=O)(=O)CCCN4CCN(C(C)C)CC4)cc3)[nH]c(=O)c12.Cl.Cl
InChIInChI=1S/C32H39Cl3N6O3S.2ClH/c1-20(2)29-28-31(41(38-29)30-25(34)17-24(33)18-26(30)35)36-27(37-32(28)42)16-22-6-8-23(9-7-22)19-45(43,44)15-5-10-39-11-13-40(14-12-39)21(3)4;;/h6-9,17-18,20-21H,5,10-16,19H2,1-4H3,(H,36,37,42);2*1H
InChIKeyBTMPICIPYHVBKY-UHFFFAOYSA-N
XLogP6.96
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.05
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride (CID 157426667) is 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride is CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CS(=O)(=O)CCCN4CCN(C(C)C)CC4)cc3)[nH]c(=O)c12.Cl.Cl.
What is the InChIKey of 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is BTMPICIPYHVBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl3N6O3S.2ClH/c1-20(2)29-28-31(41(38-29)30-25(34)17-24(33)18-26(30)35)36-27(37-32(28)42)16-22-6-8-23(9-7-22)19-45(43,44)15-5-10-39-11-13-40(14-12-39)21(3)4;;/h6-9,17-18,20-21H,5,10-16,19H2,1-4H3,(H,36,37,42);2*1H.
What are the key properties of 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride?
3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 767.05 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 157426667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).