[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C24H30N6O5 — CID 137363836

About [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363836) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363836
• Molecular Formula: C24H30N6O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.23
• IUPAC Name: [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)COCC4)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H30N6O5/c1-32-19-9-16(10-20(33-2)22(19)34-3)29-11-21(25-14-29)27-24-26-18-6-8-35-13-17(18)23(28-24)30-7-4-5-15(30)12-31/h9-11,14-15,31H,4-8,12-13H2,1-3H3,(H,26,27,28)/t15-/m0/s1
• InChIKey: WUKPCXZBBSKKCG-HNNXBMFYSA-N
• XLogP: 2.47
• TPSA: 116.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.47
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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 137363836) is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)COCC4)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is WUKPCXZBBSKKCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-32-19-9-16(10-20(33-2)22(19)34-3)29-11-21(25-14-29)27-24-26-18-6-8-35-13-17(18)23(28-24)30-7-4-5-15(30)12-31/h9-11,14-15,31H,4-8,12-13H2,1-3H3,(H,26,27,28)/t15-/m0/s1.

What are the key properties of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 482.54 g/mol, XLogP of 2.47, 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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).