6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C12H10N6 — CID 118532362

IUPAC6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(C#Cc2cc3c(N)ncnc3[nH]2)cn1
InChIInChI=1S/C12H10N6/c1-18-6-8(5-16-18)2-3-9-4-10-11(13)14-7-15-12(10)17-9/h4-7H,1H3,(H3,13,14,15,17)
InChIKeyZYYJAWVBYKVJLC-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.67
Rot. Bonds

About 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118532362) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118532362
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(C#Cc2cc3c(N)ncnc3[nH]2)cn1
InChIInChI=1S/C12H10N6/c1-18-6-8(5-16-18)2-3-9-4-10-11(13)14-7-15-12(10)17-9/h4-7H,1H3,(H3,13,14,15,17)
InChIKeyZYYJAWVBYKVJLC-UHFFFAOYSA-N
XLogP0.67
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118532362) is 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc(C#Cc2cc3c(N)ncnc3[nH]2)cn1.
What is the InChIKey of 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZYYJAWVBYKVJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6/c1-18-6-8(5-16-18)2-3-9-4-10-11(13)14-7-15-12(10)17-9/h4-7H,1H3,(H3,13,14,15,17).
What are the key properties of 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 238.25 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118532362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).