4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C21H21ClN6O — CID 42667822

IUPAC4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(CCNc2nc(-c3ccccc3Cl)c3c(N)n(C)nc3n2)cc1
InChIInChI=1S/C21H21ClN6O/c1-28-19(23)17-18(15-5-3-4-6-16(15)22)25-21(26-20(17)27-28)24-12-11-13-7-9-14(29-2)10-8-13/h3-10H,11-12,23H2,1-2H3,(H,24,26,27)
InChIKeyRLMXPKHEXGDIJS-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.93
Rot. Bonds6

About 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667822) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667822
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(CCNc2nc(-c3ccccc3Cl)c3c(N)n(C)nc3n2)cc1
InChIInChI=1S/C21H21ClN6O/c1-28-19(23)17-18(15-5-3-4-6-16(15)22)25-21(26-20(17)27-28)24-12-11-13-7-9-14(29-2)10-8-13/h3-10H,11-12,23H2,1-2H3,(H,24,26,27)
InChIKeyRLMXPKHEXGDIJS-UHFFFAOYSA-N
XLogP3.93
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-chlorophenyl)-2-methyl-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807916
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
4-(2-chlorophenyl)-6-N-cyclopropyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667809
2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808282
4-(2-chlorophenyl)-2-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667796
4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667543
4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667788
4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668772
2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668216
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807784
4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669231
4-(2-fluorophenyl)-2-methyl-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668546

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667822) is 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(CCNc2nc(-c3ccccc3Cl)c3c(N)n(C)nc3n2)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is RLMXPKHEXGDIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-28-19(23)17-18(15-5-3-4-6-16(15)22)25-21(26-20(17)27-28)24-12-11-13-7-9-14(29-2)10-8-13/h3-10H,11-12,23H2,1-2H3,(H,24,26,27).
What are the key properties of 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 408.89 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).