tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C25H28F2N4O4 — CID 53232949

IUPACtert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCc1c(F)ccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c1F
InChIInChI=1S/C25H28F2N4O4/c1-14-18(26)5-6-19(20(14)27)31-8-7-17-22(31)28-13-29-23(17)34-21-15-9-30(10-16(21)12-33-11-15)24(32)35-25(2,3)4/h5-8,13,15-16,21H,9-12H2,1-4H3
InChIKeyUJJPWSJPGOLRHQ-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53232949) has the molecular formula C25H28F2N4O4 and a molecular weight of 486.52 g/mol. Its IUPAC name is tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID53232949
Molecular FormulaC25H28F2N4O4
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC Nametert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCc1c(F)ccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c1F
InChIInChI=1S/C25H28F2N4O4/c1-14-18(26)5-6-19(20(14)27)31-8-7-17-22(31)28-13-29-23(17)34-21-15-9-30(10-16(21)12-33-11-15)24(32)35-25(2,3)4/h5-8,13,15-16,21H,9-12H2,1-4H3
InChIKeyUJJPWSJPGOLRHQ-UHFFFAOYSA-N
XLogP4.27
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88886929
tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 56591455
(1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53232730
9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
CID 53233404
9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride
CID 159516904
tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 58414709
(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 89177935
(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88886919
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 70843808
(1-methylcyclopropyl) 9-[6-(2-fluoro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567472
(1-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44820160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53232949) is tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is Cc1c(F)ccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c1F.
What is the InChIKey of tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is UJJPWSJPGOLRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O4/c1-14-18(26)5-6-19(20(14)27)31-8-7-17-22(31)28-13-29-23(17)34-21-15-9-30(10-16(21)12-33-11-15)24(32)35-25(2,3)4/h5-8,13,15-16,21H,9-12H2,1-4H3.
What are the key properties of tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[7-(2,4-difluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53232949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).