ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate

C19H23FN6O2S — CID 146662369

IUPACethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C19H23FN6O2S/c1-3-28-19(27)12(2)9-21-8-6-15-26-16-17(24-11-25-18(16)29-15)23-10-14-13(20)5-4-7-22-14/h4-5,7,11-12,21H,3,6,8-10H2,1-2H3,(H,23,24,25)
InChIKeyVFHMFDLBHOJZEK-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.56
Rot. Bonds10

About ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate

ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate (PubChem CID 146662369) has the molecular formula C19H23FN6O2S and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate
PubChem CID146662369
Molecular FormulaC19H23FN6O2S
Molecular Weight418.50 g/mol
Exact Mass418.16
IUPAC Nameethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C19H23FN6O2S/c1-3-28-19(27)12(2)9-21-8-6-15-26-16-17(24-11-25-18(16)29-15)23-10-14-13(20)5-4-7-22-14/h4-5,7,11-12,21H,3,6,8-10H2,1-2H3,(H,23,24,25)
InChIKeyVFHMFDLBHOJZEK-UHFFFAOYSA-N
XLogP2.56
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate (CID 146662369) is ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate is CCOC(=O)C(C)CNCCc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate?
The InChIKey is VFHMFDLBHOJZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O2S/c1-3-28-19(27)12(2)9-21-8-6-15-26-16-17(24-11-25-18(16)29-15)23-10-14-13(20)5-4-7-22-14/h4-5,7,11-12,21H,3,6,8-10H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate?
ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate has a molecular weight of 418.50 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-2-methylpropanoate is sourced from PubChem (CID 146662369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).