N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H29ClN6OS — CID 118725872

IUPACN-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(Cn1ncc2c(Nc3cccc(Cl)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIInChI=1S/C26H29ClN6OS/c1-19(20-6-3-2-4-7-20)18-33-25-23(17-28-33)24(29-22-9-5-8-21(27)16-22)30-26(31-25)35-15-12-32-10-13-34-14-11-32/h2-9,16-17,19H,10-15,18H2,1H3,(H,29,30,31)
InChIKeyZVBOQDFXWNGDLX-UHFFFAOYSA-N
MW509.08 g/mol
LogP5.45
Rot. Bonds9

About N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118725872) has the molecular formula C26H29ClN6OS and a molecular weight of 509.08 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118725872
Molecular FormulaC26H29ClN6OS
Molecular Weight509.08 g/mol
Exact Mass508.18
IUPAC NameN-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(Cn1ncc2c(Nc3cccc(Cl)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIInChI=1S/C26H29ClN6OS/c1-19(20-6-3-2-4-7-20)18-33-25-23(17-28-33)24(29-22-9-5-8-21(27)16-22)30-26(31-25)35-15-12-32-10-13-34-14-11-32/h2-9,16-17,19H,10-15,18H2,1H3,(H,29,30,31)
InChIKeyZVBOQDFXWNGDLX-UHFFFAOYSA-N
XLogP5.45
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2r)-2-Chloro-2-Phenylethyl]-6-{[2-(Morpholin-4-Yl)ethyl]sulfanyl}-N-Phenyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 90657091
CID 101913643
CID 101913643
4-[5-Tert-butyl-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 1851774
3-(2-Chlorophenyl)-5-methyl-7-(morpholin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 4910004
N-(3-chlorophenyl)-1-(2-chloro-2-phenyl-ethyl)-6-ethylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655878
N-(3-chlorophenyl)-1-(2-chloro-2-phenyl-ethyl)-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655682
3-(4-morpholino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline
CID 44606998
4-(4-Morpholin-4-yl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline
CID 44606999
1-(2-chloro-2-phenyl-ethyl)-6-(2-morpholinoethylsulfanyl)-N-propyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 52951545
N-Benzyl-1-(2-chloro-2-phenylethyl)-6-[(2-morpholin-4-ylethyl)-thio]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 52951546
1-(2-Chloro-2-phenylethyl)-N-(4-fluorobenzyl)-6-[(2-morpholin-4-ylethyl)thio]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 52951547
1-(2-chloro-2-phenyl-ethyl)-6-(2-morpholinoethylsulfanyl)-N-phenethyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 52951548

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118725872) is N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(Cn1ncc2c(Nc3cccc(Cl)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZVBOQDFXWNGDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6OS/c1-19(20-6-3-2-4-7-20)18-33-25-23(17-28-33)24(29-22-9-5-8-21(27)16-22)30-26(31-25)35-15-12-32-10-13-34-14-11-32/h2-9,16-17,19H,10-15,18H2,1H3,(H,29,30,31).
What are the key properties of N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 509.08 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118725872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).