2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C28H33FN8O2 — CID 42808105

IUPAC2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccccc1-c1nc(N2CCN(CCN3CCOCC3)CC2)nc2nn(-c3cccc(F)c3)c(N)c12
InChIInChI=1S/C28H33FN8O2/c1-38-23-8-3-2-7-22(23)25-24-26(30)37(21-6-4-5-20(29)19-21)33-27(24)32-28(31-25)36-13-11-34(12-14-36)9-10-35-15-17-39-18-16-35/h2-8,19H,9-18,30H2,1H3
InChIKeyVTEIOPSIYKPUNH-UHFFFAOYSA-N
MW532.62 g/mol
LogP2.67
Rot. Bonds7

About 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42808105) has the molecular formula C28H33FN8O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42808105
Molecular FormulaC28H33FN8O2
Molecular Weight532.62 g/mol
Exact Mass532.27
IUPAC Name2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccccc1-c1nc(N2CCN(CCN3CCOCC3)CC2)nc2nn(-c3cccc(F)c3)c(N)c12
InChIInChI=1S/C28H33FN8O2/c1-38-23-8-3-2-7-22(23)25-24-26(30)37(21-6-4-5-20(29)19-21)33-27(24)32-28(31-25)36-13-11-34(12-14-36)9-10-35-15-17-39-18-16-35/h2-8,19H,9-18,30H2,1H3
InChIKeyVTEIOPSIYKPUNH-UHFFFAOYSA-N
XLogP2.67
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42808105) is 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is COc1ccccc1-c1nc(N2CCN(CCN3CCOCC3)CC2)nc2nn(-c3cccc(F)c3)c(N)c12.
What is the InChIKey of 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is VTEIOPSIYKPUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2/c1-38-23-8-3-2-7-22(23)25-24-26(30)37(21-6-4-5-20(29)19-21)33-27(24)32-28(31-25)36-13-11-34(12-14-36)9-10-35-15-17-39-18-16-35/h2-8,19H,9-18,30H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 532.62 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42808105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).