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

C37H33FN8S — CID 146662597

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CCNCCc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C37H33FN8S/c38-30-17-10-20-40-31(30)25-42-35-34-36(44-26-43-35)47-33(45-34)19-22-39-21-18-32-41-23-24-46(32)37(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-17,20,23-24,26,39H,18-19,21-22,25H2,(H,42,43,44)
InChIKeyQESGWRHOEBCRHV-UHFFFAOYSA-N
MW640.79 g/mol
LogP6.64
Rot. Bonds13

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

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662597) has the molecular formula C37H33FN8S and a molecular weight of 640.79 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(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-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662597
Molecular FormulaC37H33FN8S
Molecular Weight640.79 g/mol
Exact Mass640.25
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CCNCCc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C37H33FN8S/c38-30-17-10-20-40-31(30)25-42-35-34-36(44-26-43-35)47-33(45-34)19-22-39-21-18-32-41-23-24-46(32)37(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-17,20,23-24,26,39H,18-19,21-22,25H2,(H,42,43,44)
InChIKeyQESGWRHOEBCRHV-UHFFFAOYSA-N
XLogP6.64
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 56.64
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(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-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662597) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(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-(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-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Fc1cccnc1CNc1ncnc2sc(CCNCCc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is QESGWRHOEBCRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN8S/c38-30-17-10-20-40-31(30)25-42-35-34-36(44-26-43-35)47-33(45-34)19-22-39-21-18-32-41-23-24-46(32)37(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-17,20,23-24,26,39H,18-19,21-22,25H2,(H,42,43,44).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 640.79 g/mol, XLogP of 6.64, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).