5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C15H17FN4 — CID 172620836

IUPAC5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(/C=C\C=C(/C)c1cn(C)c2ncnc(N)c12)=C\F
InChIInChI=1S/C15H17FN4/c1-10(7-16)5-4-6-11(2)12-8-20(3)15-13(12)14(17)18-9-19-15/h4-9H,1-3H3,(H2,17,18,19)/b5-4-,10-7+,11-6+
InChIKeyBTYKXIQXABXJRB-AEILHZCFSA-N
MW272.33 g/mol
LogP3.38
Rot. Bonds3

About 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 172620836) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID172620836
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(/C=C\C=C(/C)c1cn(C)c2ncnc(N)c12)=C\F
InChIInChI=1S/C15H17FN4/c1-10(7-16)5-4-6-11(2)12-8-20(3)15-13(12)14(17)18-9-19-15/h4-9H,1-3H3,(H2,17,18,19)/b5-4-,10-7+,11-6+
InChIKeyBTYKXIQXABXJRB-AEILHZCFSA-N
XLogP3.38
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 172620836) is 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is CC(/C=C\C=C(/C)c1cn(C)c2ncnc(N)c12)=C\F.
What is the InChIKey of 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BTYKXIQXABXJRB-AEILHZCFSA-N. The full InChI is InChI=1S/C15H17FN4/c1-10(7-16)5-4-6-11(2)12-8-20(3)15-13(12)14(17)18-9-19-15/h4-9H,1-3H3,(H2,17,18,19)/b5-4-,10-7+,11-6+.
What are the key properties of 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 272.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z,6E)-7-fluoro-6-methylhepta-2,4,6-trien-2-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172620836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).