tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate

C22H26FN5O4S — CID 58413323

IUPACtert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C22H26FN5O4S/c1-11(9-25-21(30)32-22(3,4)5)31-15-8-13(23)6-7-14(15)28-19-16-12(2)17(18(24)29)33-20(16)27-10-26-19/h6-8,10-11H,9H2,1-5H3,(H2,24,29)(H,25,30)(H,26,27,28)/t11-/m0/s1
InChIKeyGLZSHQUARNWKJT-NSHDSACASA-N
MW475.55 g/mol
LogP4.27
Rot. Bonds7

About tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate

tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate (PubChem CID 58413323) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate
PubChem CID58413323
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Nametert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C22H26FN5O4S/c1-11(9-25-21(30)32-22(3,4)5)31-15-8-13(23)6-7-14(15)28-19-16-12(2)17(18(24)29)33-20(16)27-10-26-19/h6-8,10-11H,9H2,1-5H3,(H2,24,29)(H,25,30)(H,26,27,28)/t11-/m0/s1
InChIKeyGLZSHQUARNWKJT-NSHDSACASA-N
XLogP4.27
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate (CID 58413323) is tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate is Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate?
The InChIKey is GLZSHQUARNWKJT-NSHDSACASA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-11(9-25-21(30)32-22(3,4)5)31-15-8-13(23)6-7-14(15)28-19-16-12(2)17(18(24)29)33-20(16)27-10-26-19/h6-8,10-11H,9H2,1-5H3,(H2,24,29)(H,25,30)(H,26,27,28)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate?
tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate is sourced from PubChem (CID 58413323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).