2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C40H37FN8S — CID 146662399

IUPAC2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CCNCCc3ncc(C4CC4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C40H37FN8S/c41-32-17-10-22-43-33(32)25-45-38-37-39(47-27-46-38)50-36(48-37)21-24-42-23-20-35-44-26-34(28-18-19-28)49(35)40(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-17,22,26-28,42H,18-21,23-25H2,(H,45,46,47)
InChIKeyVFHFZPJIWAUCFO-UHFFFAOYSA-N
MW680.86 g/mol
LogP7.52
Rot. Bonds14

About 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662399) has the molecular formula C40H37FN8S and a molecular weight of 680.86 g/mol. Its IUPAC name is 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662399
Molecular FormulaC40H37FN8S
Molecular Weight680.86 g/mol
Exact Mass680.28
IUPAC Name2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CCNCCc3ncc(C4CC4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C40H37FN8S/c41-32-17-10-22-43-33(32)25-45-38-37-39(47-27-46-38)50-36(48-37)21-24-42-23-20-35-44-26-34(28-18-19-28)49(35)40(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-17,22,26-28,42H,18-21,23-25H2,(H,45,46,47)
InChIKeyVFHFZPJIWAUCFO-UHFFFAOYSA-N
XLogP7.52
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662399) is 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Fc1cccnc1CNc1ncnc2sc(CCNCCc3ncc(C4CC4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12.
What is the InChIKey of 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is VFHFZPJIWAUCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN8S/c41-32-17-10-22-43-33(32)25-45-38-37-39(47-27-46-38)50-36(48-37)21-24-42-23-20-35-44-26-34(28-18-19-28)49(35)40(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-17,22,26-28,42H,18-21,23-25H2,(H,45,46,47).
What are the key properties of 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 680.86 g/mol, XLogP of 7.52, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-cyclopropyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).