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

C23H25ClFN7O2 — CID 166538707

About tert-butyl (1S,4S)-5-[4-[(5-chloro-3-fluoro-4-methyl-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-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166538707) has the molecular formula C23H25ClFN7O2 and a molecular weight of 485.95 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[(5-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]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-[(5-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166538707
• Molecular Formula: C23H25ClFN7O2
• Molecular Weight: 485.95 g/mol
• Exact Mass: 485.17
• IUPAC Name: tert-butyl (1S,4S)-5-[4-[(5-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(Cl)cnc(Nc2ncnc3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc23)c1F
• InChI: InChI=1S/C23H25ClFN7O2/c1-12-15(24)8-26-20(18(12)25)30-21-19-16(27-11-28-21)5-6-17(29-19)31-9-14-7-13(31)10-32(14)22(33)34-23(2,3)4/h5-6,8,11,13-14H,7,9-10H2,1-4H3,(H,26,27,28,30)/t13-,14-/m0/s1
• InChIKey: FLQZZLMLPBYDBP-KBPBESRZSA-N
• XLogP: 4.46
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.95
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[(5-chloro-3-fluoro-4-methyl-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-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166538707) is tert-butyl (1S,4S)-5-[4-[(5-chloro-3-fluoro-4-methyl-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-chloro-3-fluoro-4-methyl-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-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(Cl)cnc(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-[(5-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is FLQZZLMLPBYDBP-KBPBESRZSA-N. The full InChI is InChI=1S/C23H25ClFN7O2/c1-12-15(24)8-26-20(18(12)25)30-21-19-16(27-11-28-21)5-6-17(29-19)31-9-14-7-13(31)10-32(14)22(33)34-23(2,3)4/h5-6,8,11,13-14H,7,9-10H2,1-4H3,(H,26,27,28,30)/t13-,14-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[4-[(5-chloro-3-fluoro-4-methyl-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-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 485.95 g/mol, XLogP of 4.46, 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-chloro-3-fluoro-4-methyl-2-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166538707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).