N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine

C16H22FN6OP — CID 171839028

IUPACN-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine
SMILESCCCCCCn1ccc2ncc(Nc3cc(OC(F)P)n[nH]3)nc21
InChIInChI=1S/C16H22FN6OP/c1-2-3-4-5-7-23-8-6-11-15(23)20-13(10-18-11)19-12-9-14(22-21-12)24-16(17)25/h6,8-10,16H,2-5,7,25H2,1H3,(H2,19,20,21,22)
InChIKeyZLZZYLHRMUKRKE-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.99
Rot. Bonds9

About N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine

N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine (PubChem CID 171839028) has the molecular formula C16H22FN6OP and a molecular weight of 364.37 g/mol. Its IUPAC name is N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine.

Molecular Properties

Compound NameN-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine
PubChem CID171839028
Molecular FormulaC16H22FN6OP
Molecular Weight364.37 g/mol
Exact Mass364.16
IUPAC NameN-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine
SMILESCCCCCCn1ccc2ncc(Nc3cc(OC(F)P)n[nH]3)nc21
InChIInChI=1S/C16H22FN6OP/c1-2-3-4-5-7-23-8-6-11-15(23)20-13(10-18-11)19-12-9-14(22-21-12)24-16(17)25/h6,8-10,16H,2-5,7,25H2,1H3,(H2,19,20,21,22)
InChIKeyZLZZYLHRMUKRKE-UHFFFAOYSA-N
XLogP3.99
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine?
The IUPAC name of N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine (CID 171839028) is N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine.
What is the SMILES notation for N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine?
The canonical SMILES for N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine is CCCCCCn1ccc2ncc(Nc3cc(OC(F)P)n[nH]3)nc21.
What is the InChIKey of N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine?
The InChIKey is ZLZZYLHRMUKRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN6OP/c1-2-3-4-5-7-23-8-6-11-15(23)20-13(10-18-11)19-12-9-14(22-21-12)24-16(17)25/h6,8-10,16H,2-5,7,25H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine?
N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine has a molecular weight of 364.37 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[fluoro(phosphanyl)methoxy]-1H-pyrazol-5-yl]-5-hexylpyrrolo[2,3-b]pyrazin-3-amine is sourced from PubChem (CID 171839028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).