1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine

C21H17FN8 — CID 156901329

IUPAC1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine
SMILESNc1ccc(Cn2ncc3c(-n4ccc(-c5ccccc5)n4)nc(N)nc32)c(F)c1
InChIInChI=1S/C21H17FN8/c22-17-10-15(23)7-6-14(17)12-30-20-16(11-25-30)19(26-21(24)27-20)29-9-8-18(28-29)13-4-2-1-3-5-13/h1-11H,12,23H2,(H2,24,26,27)
InChIKeyJEHAITWEIGRYCP-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.03
Rot. Bonds4

About 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine

1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 156901329) has the molecular formula C21H17FN8 and a molecular weight of 400.42 g/mol. Its IUPAC name is 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID156901329
Molecular FormulaC21H17FN8
Molecular Weight400.42 g/mol
Exact Mass400.16
IUPAC Name1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine
SMILESNc1ccc(Cn2ncc3c(-n4ccc(-c5ccccc5)n4)nc(N)nc32)c(F)c1
InChIInChI=1S/C21H17FN8/c22-17-10-15(23)7-6-14(17)12-30-20-16(11-25-30)19(26-21(24)27-20)29-9-8-18(28-29)13-4-2-1-3-5-13/h1-11H,12,23H2,(H2,24,26,27)
InChIKeyJEHAITWEIGRYCP-UHFFFAOYSA-N
XLogP3.03
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine (CID 156901329) is 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine is Nc1ccc(Cn2ncc3c(-n4ccc(-c5ccccc5)n4)nc(N)nc32)c(F)c1.
What is the InChIKey of 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is JEHAITWEIGRYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8/c22-17-10-15(23)7-6-14(17)12-30-20-16(11-25-30)19(26-21(24)27-20)29-9-8-18(28-29)13-4-2-1-3-5-13/h1-11H,12,23H2,(H2,24,26,27).
What are the key properties of 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine?
1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 400.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-fluorophenyl)methyl]-4-(3-phenylpyrazol-1-yl)pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 156901329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).