1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine

C18H14F2N6 — CID 172686661

IUPAC1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1cc(F)c(Cn2ncc3c(-c4ccccc4)nc(N)nc32)c(F)c1
InChIInChI=1S/C18H14F2N6/c19-14-6-11(21)7-15(20)13(14)9-26-17-12(8-23-26)16(24-18(22)25-17)10-4-2-1-3-5-10/h1-8H,9,21H2,(H2,22,24,25)
InChIKeyBCXKVIJDOJGSEN-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.98
Rot. Bonds3

About 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine

1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 172686661) has the molecular formula C18H14F2N6 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID172686661
Molecular FormulaC18H14F2N6
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1cc(F)c(Cn2ncc3c(-c4ccccc4)nc(N)nc32)c(F)c1
InChIInChI=1S/C18H14F2N6/c19-14-6-11(21)7-15(20)13(14)9-26-17-12(8-23-26)16(24-18(22)25-17)10-4-2-1-3-5-10/h1-8H,9,21H2,(H2,22,24,25)
InChIKeyBCXKVIJDOJGSEN-UHFFFAOYSA-N
XLogP2.98
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine (CID 172686661) is 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine is Nc1cc(F)c(Cn2ncc3c(-c4ccccc4)nc(N)nc32)c(F)c1.
What is the InChIKey of 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is BCXKVIJDOJGSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6/c19-14-6-11(21)7-15(20)13(14)9-26-17-12(8-23-26)16(24-18(22)25-17)10-4-2-1-3-5-10/h1-8H,9,21H2,(H2,22,24,25).
What are the key properties of 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine?
1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 352.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 172686661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).