[(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C28H36N8O2 — CID 167555058

About [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167555058) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167555058
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CCCC5)c4n3)c2)cc(C)c1C
• InChI: InChI=1S/C28H36N8O2/c1-17-12-22(13-23(38-4)18(17)2)34-14-24(29-16-34)30-28-31-26(35-11-7-10-21(35)15-37)25-19(3)33-36(27(25)32-28)20-8-5-6-9-20/h12-14,16,20-21,37H,5-11,15H2,1-4H3,(H,30,31,32)/t21-/m0/s1
• InChIKey: UIUJRPJGWHTOBC-NRFANRHFSA-N
• XLogP: 4.77
• TPSA: 106.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 167555058) is [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CCCC5)c4n3)c2)cc(C)c1C.

What is the InChIKey of [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is UIUJRPJGWHTOBC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-17-12-22(13-23(38-4)18(17)2)34-14-24(29-16-34)30-28-31-26(35-11-7-10-21(35)15-37)25-19(3)33-36(27(25)32-28)20-8-5-6-9-20/h12-14,16,20-21,37H,5-11,15H2,1-4H3,(H,30,31,32)/t21-/m0/s1.

What are the key properties of [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 516.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167555058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).