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

C24H27FN6O2 — CID 166538955

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

tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166538955) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)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-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166538955
• Molecular Formula: C24H27FN6O2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.22
• IUPAC Name: tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1cccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc23)c1F
• InChI: InChI=1S/C24H27FN6O2/c1-14-6-5-7-17(20(14)25)28-22-21-18(26-13-27-22)8-9-19(29-21)30-11-16-10-15(30)12-31(16)23(32)33-24(2,3)4/h5-9,13,15-16H,10-12H2,1-4H3,(H,26,27,28)/t15-,16-/m0/s1
• InChIKey: JCHZMCFAHPILIA-HOTGVXAUSA-N
• XLogP: 4.41
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.41
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-(2-fluoro-3-methylanilino)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-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166538955) is tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)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-(2-fluoro-3-methylanilino)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-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1cccc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc23)c1F.

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

The InChIKey is JCHZMCFAHPILIA-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-14-6-5-7-17(20(14)25)28-22-21-18(26-13-27-22)8-9-19(29-21)30-11-16-10-15(30)12-31(16)23(32)33-24(2,3)4/h5-9,13,15-16H,10-12H2,1-4H3,(H,26,27,28)/t15-,16-/m0/s1.

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

tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 4.41, 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-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166538955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).