tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C22H23BrFN7O2 — CID 166538650

IUPACtert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ncc(Br)cc3F)c2n1
InChIInChI=1S/C22H23BrFN7O2/c1-22(2,3)33-21(32)31-10-13-7-14(31)9-30(13)17-5-4-16-18(28-17)20(27-11-26-16)29-19-15(24)6-12(23)8-25-19/h4-6,8,11,13-14H,7,9-10H2,1-3H3,(H,25,26,27,29)/t13-,14-/m0/s1
InChIKeyJHJHTUABASELFA-KBPBESRZSA-N
MW516.38 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166538650) has the molecular formula C22H23BrFN7O2 and a molecular weight of 516.38 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID166538650
Molecular FormulaC22H23BrFN7O2
Molecular Weight516.38 g/mol
Exact Mass515.11
IUPAC Nametert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ncc(Br)cc3F)c2n1
InChIInChI=1S/C22H23BrFN7O2/c1-22(2,3)33-21(32)31-10-13-7-14(31)9-30(13)17-5-4-16-18(28-17)20(27-11-26-16)29-19-15(24)6-12(23)8-25-19/h4-6,8,11,13-14H,7,9-10H2,1-3H3,(H,25,26,27,29)/t13-,14-/m0/s1
InChIKeyJHJHTUABASELFA-KBPBESRZSA-N
XLogP4.26
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166538650) is tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ncc(Br)cc3F)c2n1.
What is the InChIKey of tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JHJHTUABASELFA-KBPBESRZSA-N. The full InChI is InChI=1S/C22H23BrFN7O2/c1-22(2,3)33-21(32)31-10-13-7-14(31)9-30(13)17-5-4-16-18(28-17)20(27-11-26-16)29-19-15(24)6-12(23)8-25-19/h4-6,8,11,13-14H,7,9-10H2,1-3H3,(H,25,26,27,29)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 516.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[4-[(5-bromo-3-fluoro-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166538650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).