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

C27H30ClFN6O4 — CID 166538781

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

tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166538781) has the molecular formula C27H30ClFN6O4 and a molecular weight of 557.03 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]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-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166538781
• Molecular Formula: C27H30ClFN6O4
• Molecular Weight: 557.03 g/mol
• Exact Mass: 556.20
• IUPAC Name: tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]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(Nc3ccc(OC4(C)COC4)c(Cl)c3F)c2n1
• InChI: InChI=1S/C27H30ClFN6O4/c1-26(2,3)39-25(36)35-11-15-9-16(35)10-34(15)20-8-6-18-23(33-20)24(31-14-30-18)32-17-5-7-19(21(28)22(17)29)38-27(4)12-37-13-27/h5-8,14-16H,9-13H2,1-4H3,(H,30,31,32)/t15-,16-/m0/s1
• InChIKey: BXFMKHFFLOOFMS-HOTGVXAUSA-N
• XLogP: 4.93
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.03
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]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-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166538781) is tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]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-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]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-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]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(Nc3ccc(OC4(C)COC4)c(Cl)c3F)c2n1.

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

The InChIKey is BXFMKHFFLOOFMS-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H30ClFN6O4/c1-26(2,3)39-25(36)35-11-15-9-16(35)10-34(15)20-8-6-18-23(33-20)24(31-14-30-18)32-17-5-7-19(21(28)22(17)29)38-27(4)12-37-13-27/h5-8,14-16H,9-13H2,1-4H3,(H,30,31,32)/t15-,16-/m0/s1.

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

tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 557.03 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166538781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).