tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate

C20H22F2N4O3 — CID 163790952

IUPACtert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate
SMILESCC(C)c1c[nH]c2ncnc(Oc3c(F)cc(NC(=O)OC(C)(C)C)cc3F)c12
InChIInChI=1S/C20H22F2N4O3/c1-10(2)12-8-23-17-15(12)18(25-9-24-17)28-16-13(21)6-11(7-14(16)22)26-19(27)29-20(3,4)5/h6-10H,1-5H3,(H,26,27)(H,23,24,25)
InChIKeyMWRIUDWTMLRORL-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.50
Rot. Bonds4

About tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate

tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate (PubChem CID 163790952) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate
PubChem CID163790952
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate
SMILESCC(C)c1c[nH]c2ncnc(Oc3c(F)cc(NC(=O)OC(C)(C)C)cc3F)c12
InChIInChI=1S/C20H22F2N4O3/c1-10(2)12-8-23-17-15(12)18(25-9-24-17)28-16-13(21)6-11(7-14(16)22)26-19(27)29-20(3,4)5/h6-10H,1-5H3,(H,26,27)(H,23,24,25)
InChIKeyMWRIUDWTMLRORL-UHFFFAOYSA-N
XLogP5.50
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170833244
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67956788
tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate
CID 142493312
tert-butyl N-[3-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 59588862
tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate
CID 170782568
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
CID 118237041
tert-butyl N-(4-chloro-3-fluoro-5-formylphenyl)carbamate
CID 84810125
tert-butyl N-[4-[(8-oxo-7,9-dihydropurin-6-yl)oxy]naphthalen-1-yl]carbamate
CID 140610210
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate (CID 163790952) is tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate is CC(C)c1c[nH]c2ncnc(Oc3c(F)cc(NC(=O)OC(C)(C)C)cc3F)c12.
What is the InChIKey of tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate?
The InChIKey is MWRIUDWTMLRORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-10(2)12-8-23-17-15(12)18(25-9-24-17)28-16-13(21)6-11(7-14(16)22)26-19(27)29-20(3,4)5/h6-10H,1-5H3,(H,26,27)(H,23,24,25).
What are the key properties of tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate?
tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate has a molecular weight of 404.42 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-difluoro-4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamate is sourced from PubChem (CID 163790952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).