tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H25FN6O2 — CID 164572920

IUPACtert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccncc4F)cc13)C2
InChIInChI=1S/C22H25FN6O2/c1-22(2,3)31-21(30)29-13-4-5-14(29)11-28(10-13)20-16-8-18(27-19(16)25-12-26-20)15-6-7-24-9-17(15)23/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,26,27)
InChIKeyMJSWNFMHFCXTJN-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164572920) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164572920
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Nametert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccncc4F)cc13)C2
InChIInChI=1S/C22H25FN6O2/c1-22(2,3)31-21(30)29-13-4-5-14(29)11-28(10-13)20-16-8-18(27-19(16)25-12-26-20)15-6-7-24-9-17(15)23/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,26,27)
InChIKeyMJSWNFMHFCXTJN-UHFFFAOYSA-N
XLogP3.75
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167161351
2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572745
2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572767
tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170000688
tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521914
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-(3,6-dichloro-5-fluoro-4-isocyano-2,7-naphthyridin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166052190
tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174213978
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170407169
3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
CID 164573002
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164572920) is tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccncc4F)cc13)C2.
What is the InChIKey of tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MJSWNFMHFCXTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-22(2,3)31-21(30)29-13-4-5-14(29)11-28(10-13)20-16-8-18(27-19(16)25-12-26-20)15-6-7-24-9-17(15)23/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164572920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).