7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C22H24FN5 — CID 155738667

IUPAC7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1ccn2C1C=C(CCc2ccc(F)c3c2CNCC3)CC1
InChIInChI=1S/C22H24FN5/c23-20-6-4-15(19-12-25-9-7-17(19)20)3-1-14-2-5-16(11-14)28-10-8-18-21(24)26-13-27-22(18)28/h4,6,8,10-11,13,16,25H,1-3,5,7,9,12H2,(H2,24,26,27)
InChIKeyOVAADSMPZAIRPJ-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.69
Rot. Bonds4

About 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155738667) has the molecular formula C22H24FN5 and a molecular weight of 377.47 g/mol. Its IUPAC name is 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155738667
Molecular FormulaC22H24FN5
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1ccn2C1C=C(CCc2ccc(F)c3c2CNCC3)CC1
InChIInChI=1S/C22H24FN5/c23-20-6-4-15(19-12-25-9-7-17(19)20)3-1-14-2-5-16(11-14)28-10-8-18-21(24)26-13-27-22(18)28/h4,6,8,10-11,13,16,25H,1-3,5,7,9,12H2,(H2,24,26,27)
InChIKeyOVAADSMPZAIRPJ-UHFFFAOYSA-N
XLogP3.69
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155738667) is 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1ccn2C1C=C(CCc2ccc(F)c3c2CNCC3)CC1.
What is the InChIKey of 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OVAADSMPZAIRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5/c23-20-6-4-15(19-12-25-9-7-17(19)20)3-1-14-2-5-16(11-14)28-10-8-18-21(24)26-13-27-22(18)28/h4,6,8,10-11,13,16,25H,1-3,5,7,9,12H2,(H2,24,26,27).
What are the key properties of 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 377.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155738667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).