tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C25H26FN5O3S — CID 162424678

IUPACtert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1
InChIInChI=1S/C25H26FN5O3S/c1-25(2,3)34-24(33)31-9-7-19-15(13-31)11-20(35-19)22-28-12-18(26)21(30-22)29-16-4-5-17-14(10-16)6-8-27-23(17)32/h4-5,10-12H,6-9,13H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyOGGSXOPFCWXXAY-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 162424678) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID162424678
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Nametert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1
InChIInChI=1S/C25H26FN5O3S/c1-25(2,3)34-24(33)31-9-7-19-15(13-31)11-20(35-19)22-28-12-18(26)21(30-22)29-16-4-5-17-14(10-16)6-8-27-23(17)32/h4-5,10-12H,6-9,13H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyOGGSXOPFCWXXAY-UHFFFAOYSA-N
XLogP4.67
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 162424678) is tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1.
What is the InChIKey of tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is OGGSXOPFCWXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-25(2,3)34-24(33)31-9-7-19-15(13-31)11-20(35-19)22-28-12-18(26)21(30-22)29-16-4-5-17-14(10-16)6-8-27-23(17)32/h4-5,10-12H,6-9,13H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 162424678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).