1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol

C31H42N6O3 — CID 144678226

About 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol

1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol (PubChem CID 144678226) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol
• PubChem CID: 144678226
• Molecular Formula: C31H42N6O3
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.33
• IUPAC Name: 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol
• SMILES: C[C@@H](Nc1nc(C(O)CO)nc2nc(N3CCOC[C@H]3c3ccccc3)n([C@@H]3CC34CCCCC4)c12)C1CCC1
• InChI: InChI=1S/C31H42N6O3/c1-20(21-11-8-12-21)32-28-26-29(34-27(33-28)24(39)18-38)35-30(37(26)25-17-31(25)13-6-3-7-14-31)36-15-16-40-19-23(36)22-9-4-2-5-10-22/h2,4-5,9-10,20-21,23-25,38-39H,3,6-8,11-19H2,1H3,(H,32,33,34)/t20-,23+,24?,25-/m1/s1
• InChIKey: QWOCPKHNFHXBRJ-LVZIWVBMSA-N
• XLogP: 4.93
• TPSA: 108.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol?

The IUPAC name of 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol (CID 144678226) is 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol.

What is the SMILES notation for 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol?

The canonical SMILES for 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol is C[C@@H](Nc1nc(C(O)CO)nc2nc(N3CCOC[C@H]3c3ccccc3)n([C@@H]3CC34CCCCC4)c12)C1CCC1.

What is the InChIKey of 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol?

The InChIKey is QWOCPKHNFHXBRJ-LVZIWVBMSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-20(21-11-8-12-21)32-28-26-29(34-27(33-28)24(39)18-38)35-30(37(26)25-17-31(25)13-6-3-7-14-31)36-15-16-40-19-23(36)22-9-4-2-5-10-22/h2,4-5,9-10,20-21,23-25,38-39H,3,6-8,11-19H2,1H3,(H,32,33,34)/t20-,23+,24?,25-/m1/s1.

What are the key properties of 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol?

1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol has a molecular weight of 546.72 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 144678226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).