tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

C25H33FN4O3 — CID 140958437

IUPACtert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ncnc3c2ccn3C)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN4O3/c1-16(2)13-25(6,29-23(31)33-24(3,4)5)14-32-20-9-8-17(12-19(20)26)21-18-10-11-30(7)22(18)28-15-27-21/h8-12,15-16H,13-14H2,1-7H3,(H,29,31)/t25-/m0/s1
InChIKeyUUSZDSZDEWWWIO-VWLOTQADSA-N
MW456.56 g/mol
LogP5.48
Rot. Bonds7

About tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 140958437) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID140958437
Molecular FormulaC25H33FN4O3
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC Nametert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ncnc3c2ccn3C)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN4O3/c1-16(2)13-25(6,29-23(31)33-24(3,4)5)14-32-20-9-8-17(12-19(20)26)21-18-10-11-30(7)22(18)28-15-27-21/h8-12,15-16H,13-14H2,1-7H3,(H,29,31)/t25-/m0/s1
InChIKeyUUSZDSZDEWWWIO-VWLOTQADSA-N
XLogP5.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58603344
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 81689869
(4S)-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 140958437) is tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ncnc3c2ccn3C)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is UUSZDSZDEWWWIO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-16(2)13-25(6,29-23(31)33-24(3,4)5)14-32-20-9-8-17(12-19(20)26)21-18-10-11-30(7)22(18)28-15-27-21/h8-12,15-16H,13-14H2,1-7H3,(H,29,31)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 456.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 140958437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).