4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C25H27F2N7O — CID 42667519

IUPAC4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1
InChIInChI=1S/C25H27F2N7O/c1-35-18-8-9-19(20(27)15-18)22-21-23(28)34(17-7-5-6-16(26)14-17)32-24(21)31-25(30-22)29-10-13-33-11-3-2-4-12-33/h5-9,14-15H,2-4,10-13,28H2,1H3,(H,29,31,32)
InChIKeyKNDKSVMUSCZFEL-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.25
Rot. Bonds7

About 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667519) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667519
Molecular FormulaC25H27F2N7O
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1
InChIInChI=1S/C25H27F2N7O/c1-35-18-8-9-19(20(27)15-18)22-21-23(28)34(17-7-5-6-16(26)14-17)32-24(21)31-25(30-22)29-10-13-33-11-3-2-4-12-33/h5-9,14-15H,2-4,10-13,28H2,1H3,(H,29,31,32)
InChIKeyKNDKSVMUSCZFEL-UHFFFAOYSA-N
XLogP4.25
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,4-difluorophenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808305
4-(2-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667514
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668159
6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807758
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-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668636
4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668757
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807757
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 83277968
4-(3-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668955
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667600

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667519) is 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is KNDKSVMUSCZFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-35-18-8-9-19(20(27)15-18)22-21-23(28)34(17-7-5-6-16(26)14-17)32-24(21)31-25(30-22)29-10-13-33-11-3-2-4-12-33/h5-9,14-15H,2-4,10-13,28H2,1H3,(H,29,31,32).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 479.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).