5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine

C9H7IN4 — CID 134518834

IUPAC5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#CCn1cc(I)c2c(N)ncnc21
InChIInChI=1S/C9H7IN4/c1-2-3-14-4-6(10)7-8(11)12-5-13-9(7)14/h1,4-5H,3H2,(H2,11,12,13)
InChIKeySCPJXDJEHHSBMS-UHFFFAOYSA-N
MW298.09 g/mol
LogP1.25
Rot. Bonds1

About 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine

5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518834) has the molecular formula C9H7IN4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518834
Molecular FormulaC9H7IN4
Molecular Weight298.09 g/mol
Exact Mass297.97
IUPAC Name5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#CCn1cc(I)c2c(N)ncnc21
InChIInChI=1S/C9H7IN4/c1-2-3-14-4-6(10)7-8(11)12-5-13-9(7)14/h1,4-5H,3H2,(H2,11,12,13)
InChIKeySCPJXDJEHHSBMS-UHFFFAOYSA-N
XLogP1.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine (CID 134518834) is 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine is C#CCn1cc(I)c2c(N)ncnc21.
What is the InChIKey of 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SCPJXDJEHHSBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN4/c1-2-3-14-4-6(10)7-8(11)12-5-13-9(7)14/h1,4-5H,3H2,(H2,11,12,13).
What are the key properties of 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine?
5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 298.09 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).