N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C22H21FN6 — CID 119039236

IUPACN-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Nc2ncnc3c2cnn3-c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H21FN6/c1-28-12-11-19(20(28)15-7-9-16(23)10-8-15)27-21-18-13-26-29(22(18)25-14-24-21)17-5-3-2-4-6-17/h2-10,13-14,19-20H,11-12H2,1H3,(H,24,25,27)
InChIKeyFGOAQTSUPNPKAL-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.81
Rot. Bonds4

About N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 119039236) has the molecular formula C22H21FN6 and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID119039236
Molecular FormulaC22H21FN6
Molecular Weight388.45 g/mol
Exact Mass388.18
IUPAC NameN-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Nc2ncnc3c2cnn3-c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H21FN6/c1-28-12-11-19(20(28)15-7-9-16(23)10-8-15)27-21-18-13-26-29(22(18)25-14-24-21)17-5-3-2-4-6-17/h2-10,13-14,19-20H,11-12H2,1H3,(H,24,25,27)
InChIKeyFGOAQTSUPNPKAL-UHFFFAOYSA-N
XLogP3.81
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 119039236) is N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(Nc2ncnc3c2cnn3-c2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FGOAQTSUPNPKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6/c1-28-12-11-19(20(28)15-7-9-16(23)10-8-15)27-21-18-13-26-29(22(18)25-14-24-21)17-5-3-2-4-6-17/h2-10,13-14,19-20H,11-12H2,1H3,(H,24,25,27).
What are the key properties of N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 388.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 119039236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).