4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

C20H22BrFN8 — CID 123668786

IUPAC4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCN(C)CCCn1cc(Nc2nc(Cc3cccc(Br)c3F)c3cn[nH]c3n2)cn1
InChIInChI=1S/C20H22BrFN8/c1-29(2)7-4-8-30-12-14(10-24-30)25-20-26-17(15-11-23-28-19(15)27-20)9-13-5-3-6-16(21)18(13)22/h3,5-6,10-12H,4,7-9H2,1-2H3,(H2,23,25,26,27,28)
InChIKeyKRGMWVYTIMVETE-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.74
Rot. Bonds8

About 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 123668786) has the molecular formula C20H22BrFN8 and a molecular weight of 473.35 g/mol. Its IUPAC name is 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID123668786
Molecular FormulaC20H22BrFN8
Molecular Weight473.35 g/mol
Exact Mass472.11
IUPAC Name4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCN(C)CCCn1cc(Nc2nc(Cc3cccc(Br)c3F)c3cn[nH]c3n2)cn1
InChIInChI=1S/C20H22BrFN8/c1-29(2)7-4-8-30-12-14(10-24-30)25-20-26-17(15-11-23-28-19(15)27-20)9-13-5-3-6-16(21)18(13)22/h3,5-6,10-12H,4,7-9H2,1-2H3,(H2,23,25,26,27,28)
InChIKeyKRGMWVYTIMVETE-UHFFFAOYSA-N
XLogP3.74
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 123668786) is 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine is CN(C)CCCn1cc(Nc2nc(Cc3cccc(Br)c3F)c3cn[nH]c3n2)cn1.
What is the InChIKey of 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is KRGMWVYTIMVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN8/c1-29(2)7-4-8-30-12-14(10-24-30)25-20-26-17(15-11-23-28-19(15)27-20)9-13-5-3-6-16(21)18(13)22/h3,5-6,10-12H,4,7-9H2,1-2H3,(H2,23,25,26,27,28).
What are the key properties of 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine?
4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 473.35 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 123668786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).