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

C28H31F3N6O4 — CID 166540041

About tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(3S)-oxolan-3-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-[[(3S)-oxolan-3-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166540041) 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-[[(3S)-oxolan-3-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-[[(3S)-oxolan-3-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166540041
• 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-[[(3S)-oxolan-3-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]4CCOC4)c(F)c3F)ncnc2cc1F
• InChI: InChI=1S/C28H31F3N6O4/c1-28(2,3)41-27(38)37-11-16-8-17(37)10-36(16)26-18(29)9-20-24(35-26)25(33-14-32-20)34-19-4-5-21(23(31)22(19)30)40-13-15-6-7-39-12-15/h4-5,9,14-17H,6-8,10-13H2,1-3H3,(H,32,33,34)/t15-,16-,17-/m0/s1
• InChIKey: NMYKROWQYNVEQJ-ULQDDVLXSA-N
• XLogP: 4.80
• 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	4.80
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-[[(3S)-oxolan-3-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-[[(3S)-oxolan-3-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166540041) is tert-butyl (1S,4S)-5-[4-[2,3-difluoro-4-[[(3S)-oxolan-3-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-[[(3S)-oxolan-3-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-[[(3S)-oxolan-3-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]4CCOC4)c(F)c3F)ncnc2cc1F.

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

The InChIKey is NMYKROWQYNVEQJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-28(2,3)41-27(38)37-11-16-8-17(37)10-36(16)26-18(29)9-20-24(35-26)25(33-14-32-20)34-19-4-5-21(23(31)22(19)30)40-13-15-6-7-39-12-15/h4-5,9,14-17H,6-8,10-13H2,1-3H3,(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-[[(3S)-oxolan-3-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-[[(3S)-oxolan-3-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 4.80, 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-[[(3S)-oxolan-3-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 166540041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).