4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C27H25FN6O2 — CID 42668157

IUPAC4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCCc3ccccc3)nc3nn(-c4cccc(F)c4)c(N)c23)cc1OC
InChIInChI=1S/C27H25FN6O2/c1-35-21-12-11-18(15-22(21)36-2)24-23-25(29)34(20-10-6-9-19(28)16-20)33-26(23)32-27(31-24)30-14-13-17-7-4-3-5-8-17/h3-12,15-16H,13-14,29H2,1-2H3,(H,30,32,33)
InChIKeyOGCXDFCZEUMFDX-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.88
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668157) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668157
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCCc3ccccc3)nc3nn(-c4cccc(F)c4)c(N)c23)cc1OC
InChIInChI=1S/C27H25FN6O2/c1-35-21-12-11-18(15-22(21)36-2)24-23-25(29)34(20-10-6-9-19(28)16-20)33-26(23)32-27(31-24)30-14-13-17-7-4-3-5-8-17/h3-12,15-16H,13-14,29H2,1-2H3,(H,30,32,33)
InChIKeyOGCXDFCZEUMFDX-UHFFFAOYSA-N
XLogP4.88
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808067
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668159
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807960
4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668757
4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807564
2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667649
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667519
4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668511
4-(3-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668955
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668860

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668157) is 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-c2nc(NCCc3ccccc3)nc3nn(-c4cccc(F)c4)c(N)c23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is OGCXDFCZEUMFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-35-21-12-11-18(15-22(21)36-2)24-23-25(29)34(20-10-6-9-19(28)16-20)33-26(23)32-27(31-24)30-14-13-17-7-4-3-5-8-17/h3-12,15-16H,13-14,29H2,1-2H3,(H,30,32,33).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 484.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).