6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol

C19H27N7O3 — CID 144626843

About 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol

6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol (PubChem CID 144626843) has the molecular formula C19H27N7O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol
• PubChem CID: 144626843
• Molecular Formula: C19H27N7O3
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.22
• IUPAC Name: 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1ncc(-c2nc3c(O[C@H]4CCN(O)C4)ncnc3n2C)cn1
• InChI: InChI=1S/C15H17N7O2.C4H10O/c1-9-16-5-10(6-17-9)13-20-12-14(21(13)2)18-8-19-15(12)24-11-3-4-22(23)7-11;1-4(2,3)5/h5-6,8,11,23H,3-4,7H2,1-2H3;5H,1-3H3/t11-;/m0./s1
• InChIKey: QTPINVBHGJYMAT-MERQFXBCSA-N
• XLogP: 1.75
• TPSA: 122.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol?

The IUPAC name of 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol (CID 144626843) is 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol.

What is the SMILES notation for 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol?

The canonical SMILES for 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol is CC(C)(C)O.Cc1ncc(-c2nc3c(O[C@H]4CCN(O)C4)ncnc3n2C)cn1.

What is the InChIKey of 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol?

The InChIKey is QTPINVBHGJYMAT-MERQFXBCSA-N. The full InChI is InChI=1S/C15H17N7O2.C4H10O/c1-9-16-5-10(6-17-9)13-20-12-14(21(13)2)18-8-19-15(12)24-11-3-4-22(23)7-11;1-4(2,3)5/h5-6,8,11,23H,3-4,7H2,1-2H3;5H,1-3H3/t11-;/m0./s1.

What are the key properties of 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol?

6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol has a molecular weight of 401.47 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol is sourced from PubChem (CID 144626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).