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

C42H36FN9S — CID 146662652

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CCNCCc3ncc(-c4ccncc4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C42H36FN9S/c43-34-17-10-22-46-35(34)27-48-40-39-41(50-29-49-40)53-38(51-39)21-26-45-25-20-37-47-28-36(30-18-23-44-24-19-30)52(37)42(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33/h1-19,22-24,28-29,45H,20-21,25-27H2,(H,48,49,50)
InChIKeyQAINWLWAOVQQPY-UHFFFAOYSA-N
MW717.88 g/mol
LogP7.71
Rot. Bonds14

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

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662652) has the molecular formula C42H36FN9S and a molecular weight of 717.88 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662652
Molecular FormulaC42H36FN9S
Molecular Weight717.88 g/mol
Exact Mass717.28
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CCNCCc3ncc(-c4ccncc4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C42H36FN9S/c43-34-17-10-22-46-35(34)27-48-40-39-41(50-29-49-40)53-38(51-39)21-26-45-25-20-37-47-28-36(30-18-23-44-24-19-30)52(37)42(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33/h1-19,22-24,28-29,45H,20-21,25-27H2,(H,48,49,50)
InChIKeyQAINWLWAOVQQPY-UHFFFAOYSA-N
XLogP7.71
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662652) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Fc1cccnc1CNc1ncnc2sc(CCNCCc3ncc(-c4ccncc4)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is QAINWLWAOVQQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36FN9S/c43-34-17-10-22-46-35(34)27-48-40-39-41(50-29-49-40)53-38(51-39)21-26-45-25-20-37-47-28-36(30-18-23-44-24-19-30)52(37)42(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33/h1-19,22-24,28-29,45H,20-21,25-27H2,(H,48,49,50).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 717.88 g/mol, XLogP of 7.71, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-pyridin-4-yl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).