tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C28H31F3N6O4 — CID 166538828

About tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166538828) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[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-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166538828
• Molecular Formula: C28H31F3N6O4
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.24
• IUPAC Name: tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[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]1CN2c1nc2c(Nc3ccc(OC[C@@H]4CCCO4)c(F)c3F)ncnc2cc1F
• InChI: InChI=1S/C28H31F3N6O4/c1-28(2,3)41-27(38)37-12-15-9-16(37)11-36(15)26-18(29)10-20-24(35-26)25(33-14-32-20)34-19-6-7-21(23(31)22(19)30)40-13-17-5-4-8-39-17/h6-7,10,14-17H,4-5,8-9,11-13H2,1-3H3,(H,32,33,34)/t15-,16-,17-/m0/s1
• InChIKey: RSEMZGITKVQEPN-ULQDDVLXSA-N
• XLogP: 4.94
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	4.94
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-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[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-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166538828) is tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[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-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[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-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[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]1CN2c1nc2c(Nc3ccc(OC[C@@H]4CCCO4)c(F)c3F)ncnc2cc1F.

What is the InChIKey of tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is RSEMZGITKVQEPN-ULQDDVLXSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-28(2,3)41-27(38)37-12-15-9-16(37)11-36(15)26-18(29)10-20-24(35-26)25(33-14-32-20)34-19-6-7-21(23(31)22(19)30)40-13-17-5-4-8-39-17/h6-7,10,14-17H,4-5,8-9,11-13H2,1-3H3,(H,32,33,34)/t15-,16-,17-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 572.59 g/mol, XLogP of 4.94, 6 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-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166538828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).