2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C22H25N7OS — CID 42808519

IUPAC2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(-n2nc3nc(NCCN4CCOCC4)nc(-c4ccsc4)c3c2N)c1
InChIInChI=1S/C22H25N7OS/c1-15-3-2-4-17(13-15)29-20(23)18-19(16-5-12-31-14-16)25-22(26-21(18)27-29)24-6-7-28-8-10-30-11-9-28/h2-5,12-14H,6-11,23H2,1H3,(H,24,26,27)
InChIKeyIEONLWPIRUIXEG-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.18
Rot. Bonds6

About 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine

2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42808519) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42808519
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(-n2nc3nc(NCCN4CCOCC4)nc(-c4ccsc4)c3c2N)c1
InChIInChI=1S/C22H25N7OS/c1-15-3-2-4-17(13-15)29-20(23)18-19(16-5-12-31-14-16)25-22(26-21(18)27-29)24-6-7-28-8-10-30-11-9-28/h2-5,12-14H,6-11,23H2,1H3,(H,24,26,27)
InChIKeyIEONLWPIRUIXEG-UHFFFAOYSA-N
XLogP3.18
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-N-(2-morpholin-4-ylethyl)-2-phenyl-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808517
4-(3-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668955
4-(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668004
4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669370
4-(2,3-difluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669189
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667600
4-(3-fluorophenyl)-2-methyl-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668934
2-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807899
2-methyl-6-N-(2-morpholin-4-ylethyl)-4-(3-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808508
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668968
4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668656
4-(2-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667514

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42808519) is 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine is Cc1cccc(-n2nc3nc(NCCN4CCOCC4)nc(-c4ccsc4)c3c2N)c1.
What is the InChIKey of 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is IEONLWPIRUIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-15-3-2-4-17(13-15)29-20(23)18-19(16-5-12-31-14-16)25-22(26-21(18)27-29)24-6-7-28-8-10-30-11-9-28/h2-5,12-14H,6-11,23H2,1H3,(H,24,26,27).
What are the key properties of 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 435.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42808519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).