5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide

C41H41F2N13O4S2 — CID 146427423

IUPAC5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCOCCNC(=O)c1nc(NC(C)c2cncc(F)c2)nc2nc(CCC(=O)Nc3ccc(CCNC(=O)c4nc(NC(C)c5cncc(F)c5)nc5nc(C)sc45)cc3)sc12
InChIInChI=1S/C41H41F2N13O4S2/c1-21(25-15-27(42)19-44-17-25)48-40-53-32(34-36(55-40)50-23(3)61-34)38(58)46-12-11-24-5-7-29(8-6-24)51-30(57)9-10-31-52-37-35(62-31)33(39(59)47-13-14-60-4)54-41(56-37)49-22(2)26-16-28(43)20-45-18-26/h5-8,15-22H,9-14H2,1-4H3,(H,46,58)(H,47,59)(H,51,57)(H,48,53,55)(H,49,54,56)
InChIKeyLDXWQMPJUWTNRQ-UHFFFAOYSA-N
MW882.00 g/mol
LogP6.13
Rot. Bonds18

About 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide

5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 146427423) has the molecular formula C41H41F2N13O4S2 and a molecular weight of 882.00 g/mol. Its IUPAC name is 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID146427423
Molecular FormulaC41H41F2N13O4S2
Molecular Weight882.00 g/mol
Exact Mass881.28
IUPAC Name5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCOCCNC(=O)c1nc(NC(C)c2cncc(F)c2)nc2nc(CCC(=O)Nc3ccc(CCNC(=O)c4nc(NC(C)c5cncc(F)c5)nc5nc(C)sc45)cc3)sc12
InChIInChI=1S/C41H41F2N13O4S2/c1-21(25-15-27(42)19-44-17-25)48-40-53-32(34-36(55-40)50-23(3)61-34)38(58)46-12-11-24-5-7-29(8-6-24)51-30(57)9-10-31-52-37-35(62-31)33(39(59)47-13-14-60-4)54-41(56-37)49-22(2)26-16-28(43)20-45-18-26/h5-8,15-22H,9-14H2,1-4H3,(H,46,58)(H,47,59)(H,51,57)(H,48,53,55)(H,49,54,56)
InChIKeyLDXWQMPJUWTNRQ-UHFFFAOYSA-N
XLogP6.13
TPSA223.71 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.00
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide (CID 146427423) is 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide is COCCNC(=O)c1nc(NC(C)c2cncc(F)c2)nc2nc(CCC(=O)Nc3ccc(CCNC(=O)c4nc(NC(C)c5cncc(F)c5)nc5nc(C)sc45)cc3)sc12.
What is the InChIKey of 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is LDXWQMPJUWTNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N13O4S2/c1-21(25-15-27(42)19-44-17-25)48-40-53-32(34-36(55-40)50-23(3)61-34)38(58)46-12-11-24-5-7-29(8-6-24)51-30(57)9-10-31-52-37-35(62-31)33(39(59)47-13-14-60-4)54-41(56-37)49-22(2)26-16-28(43)20-45-18-26/h5-8,15-22H,9-14H2,1-4H3,(H,46,58)(H,47,59)(H,51,57)(H,48,53,55)(H,49,54,56).
What are the key properties of 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 882.00 g/mol, XLogP of 6.13, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-fluoro-3-pyridinyl)ethylamino]-N-[2-[4-[3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-7-(2-methoxyethylcarbamoyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]propanoylamino]phenyl]ethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146427423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).