1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea

C37H43N9O4 — CID 142104388

About 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea

1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea (PubChem CID 142104388) has the molecular formula C37H43N9O4 and a molecular weight of 677.81 g/mol. Its IUPAC name is 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
• PubChem CID: 142104388
• Molecular Formula: C37H43N9O4
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.34
• IUPAC Name: 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C37H43N9O4/c1-2-28-32(47)33(48)36(50-28)46-23-41-31-34(39-21-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25)43-29(44-35(31)46)22-40-37(49)42-26-16-19-45(20-17-26)30-15-9-10-18-38-30/h3-15,18,23,26-28,32-33,36,47-48H,2,16-17,19-22H2,1H3,(H,39,43,44)(H2,40,42,49)/t28-,32-,33-,36-/m1/s1
• InChIKey: GOYRHCNYFXWQBW-REPVRFTASA-N
• XLogP: 3.96
• TPSA: 162.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?

The IUPAC name of 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea (CID 142104388) is 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea.

What is the SMILES notation for 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?

The canonical SMILES for 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea is CC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?

The InChIKey is GOYRHCNYFXWQBW-REPVRFTASA-N. The full InChI is InChI=1S/C37H43N9O4/c1-2-28-32(47)33(48)36(50-28)46-23-41-31-34(39-21-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25)43-29(44-35(31)46)22-40-37(49)42-26-16-19-45(20-17-26)30-15-9-10-18-38-30/h3-15,18,23,26-28,32-33,36,47-48H,2,16-17,19-22H2,1H3,(H,39,43,44)(H2,40,42,49)/t28-,32-,33-,36-/m1/s1.

What are the key properties of 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea?

1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea has a molecular weight of 677.81 g/mol, XLogP of 3.96, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 142104388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).