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

C23H24BrFN6O2 — CID 166539609

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

tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166539609) has the molecular formula C23H24BrFN6O2 and a molecular weight of 515.39 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166539609
• Molecular Formula: C23H24BrFN6O2
• Molecular Weight: 515.39 g/mol
• Exact Mass: 514.11
• IUPAC Name: tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3cccc(Br)c3F)c2n1
• InChI: InChI=1S/C23H24BrFN6O2/c1-23(2,3)33-22(32)31-11-13-9-14(31)10-30(13)18-8-7-17-20(29-18)21(27-12-26-17)28-16-6-4-5-15(24)19(16)25/h4-8,12-14H,9-11H2,1-3H3,(H,26,27,28)/t13-,14-/m0/s1
• InChIKey: SXWAXYIAFMVCJP-KBPBESRZSA-N
• XLogP: 4.87
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)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-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166539609) is tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)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-(3-bromo-2-fluoroanilino)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-(3-bromo-2-fluoroanilino)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(Nc3cccc(Br)c3F)c2n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is SXWAXYIAFMVCJP-KBPBESRZSA-N. The full InChI is InChI=1S/C23H24BrFN6O2/c1-23(2,3)33-22(32)31-11-13-9-14(31)10-30(13)18-8-7-17-20(29-18)21(27-12-26-17)28-16-6-4-5-15(24)19(16)25/h4-8,12-14H,9-11H2,1-3H3,(H,26,27,28)/t13-,14-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 515.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166539609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).