N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C23H24FN7 — CID 7162551

IUPACN-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIInChI=1S/C23H24FN7/c1-29-22-20(16-26-29)21(25-15-17-5-3-2-4-6-17)27-23(28-22)31-13-11-30(12-14-31)19-9-7-18(24)8-10-19/h2-10,16H,11-15H2,1H3,(H,25,27,28)
InChIKeyFDTSQISSQDVCRA-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.44
Rot. Bonds5

About N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 7162551) has the molecular formula C23H24FN7 and a molecular weight of 417.49 g/mol. Its IUPAC name is N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID7162551
Molecular FormulaC23H24FN7
Molecular Weight417.49 g/mol
Exact Mass417.21
IUPAC NameN-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIInChI=1S/C23H24FN7/c1-29-22-20(16-26-29)21(25-15-17-5-3-2-4-6-17)27-23(28-22)31-13-11-30(12-14-31)19-9-7-18(24)8-10-19/h2-10,16H,11-15H2,1H3,(H,25,27,28)
InChIKeyFDTSQISSQDVCRA-UHFFFAOYSA-N
XLogP3.44
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 7162551) is N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21.
What is the InChIKey of N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FDTSQISSQDVCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7/c1-29-22-20(16-26-29)21(25-15-17-5-3-2-4-6-17)27-23(28-22)31-13-11-30(12-14-31)19-9-7-18(24)8-10-19/h2-10,16H,11-15H2,1H3,(H,25,27,28).
What are the key properties of N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 417.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 7162551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).