tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate

C25H26BrFN6O3 — CID 169244911

IUPACtert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
SMILESCc1cccc(Oc2ccc(-c3c(Br)n(CCNC(=O)OC(C)(C)C)c4ncnc(N)c34)cc2F)n1
InChIInChI=1S/C25H26BrFN6O3/c1-14-6-5-7-18(32-14)35-17-9-8-15(12-16(17)27)19-20-22(28)30-13-31-23(20)33(21(19)26)11-10-29-24(34)36-25(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,29,34)(H2,28,30,31)
InChIKeyUCEUKSOQHRYFKL-UHFFFAOYSA-N
MW557.42 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate

tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate (PubChem CID 169244911) has the molecular formula C25H26BrFN6O3 and a molecular weight of 557.42 g/mol. Its IUPAC name is tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
PubChem CID169244911
Molecular FormulaC25H26BrFN6O3
Molecular Weight557.42 g/mol
Exact Mass556.12
IUPAC Nametert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
SMILESCc1cccc(Oc2ccc(-c3c(Br)n(CCNC(=O)OC(C)(C)C)c4ncnc(N)c34)cc2F)n1
InChIInChI=1S/C25H26BrFN6O3/c1-14-6-5-7-18(32-14)35-17-9-8-15(12-16(17)27)19-20-22(28)30-13-31-23(20)33(21(19)26)11-10-29-24(34)36-25(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,29,34)(H2,28,30,31)
InChIKeyUCEUKSOQHRYFKL-UHFFFAOYSA-N
XLogP5.60
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate (CID 169244911) is tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate is Cc1cccc(Oc2ccc(-c3c(Br)n(CCNC(=O)OC(C)(C)C)c4ncnc(N)c34)cc2F)n1.
What is the InChIKey of tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate?
The InChIKey is UCEUKSOQHRYFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN6O3/c1-14-6-5-7-18(32-14)35-17-9-8-15(12-16(17)27)19-20-22(28)30-13-31-23(20)33(21(19)26)11-10-29-24(34)36-25(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,29,34)(H2,28,30,31).
What are the key properties of tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate?
tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate has a molecular weight of 557.42 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate is sourced from PubChem (CID 169244911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).