5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C18H17N5 — CID 86580349

IUPAC5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(N2CCCC2)c2c(C#Cc3ccccc3)c[nH]c2n1
InChIInChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22)
InChIKeyPFDYIZWUJSPGHR-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.54
Rot. Bonds1

About 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 86580349) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID86580349
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(N2CCCC2)c2c(C#Cc3ccccc3)c[nH]c2n1
InChIInChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22)
InChIKeyPFDYIZWUJSPGHR-UHFFFAOYSA-N
XLogP2.54
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 86580349) is 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc(N2CCCC2)c2c(C#Cc3ccccc3)c[nH]c2n1.
What is the InChIKey of 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PFDYIZWUJSPGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22).
What are the key properties of 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 303.37 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 86580349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).