[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C23H28N6O5 — CID 137363064

About [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363064) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363064
• Molecular Formula: C23H28N6O5
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.21
• IUPAC Name: [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)COC4)c2)cc(OC)c1OC
• InChI: InChI=1S/C23H28N6O5/c1-31-18-7-15(8-19(32-2)21(18)33-3)28-9-20(24-13-28)26-23-25-17-12-34-11-16(17)22(27-23)29-6-4-5-14(29)10-30/h7-9,13-14,30H,4-6,10-12H2,1-3H3,(H,25,26,27)/t14-/m0/s1
• InChIKey: CHDABAVIAGFVQD-AWEZNQCLSA-N
• XLogP: 2.42
• TPSA: 116.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 137363064) is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)COC4)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is CHDABAVIAGFVQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-31-18-7-15(8-19(32-2)21(18)33-3)28-9-20(24-13-28)26-23-25-17-12-34-11-16(17)22(27-23)29-6-4-5-14(29)10-30/h7-9,13-14,30H,4-6,10-12H2,1-3H3,(H,25,26,27)/t14-/m0/s1.

What are the key properties of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 468.51 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).