1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid

C39H40F3N11O7 — CID 23655015

About 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid

1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid (PubChem CID 23655015) has the molecular formula C39H40F3N11O7 and a molecular weight of 831.81 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 23655015
• Molecular Formula: C39H40F3N11O7
• Molecular Weight: 831.81 g/mol
• Exact Mass: 831.31
• IUPAC Name: 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](N5C(=O)CNC5=O)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H39N11O5.C2HF3O2/c49-29-19-40-37(53)48(29)28-16-27(31(50)32(28)51)47-21-41-30-33(39-18-26(22-8-3-1-4-9-22)23-10-5-2-6-11-23)44-35(45-34(30)47)46-15-13-25(20-46)43-36(52)42-24-12-7-14-38-17-24;3-2(4,5)1(6)7/h1-12,14,17,21,25-28,31-32,50-51H,13,15-16,18-20H2,(H,40,53)(H,39,44,45)(H2,42,43,52);(H,6,7)/t25-,27-,28+,31+,32-;/m1./s1
• InChIKey: FBBCMRNGTHETDE-OVJAGGLTSA-N
• XLogP: 3.09
• TPSA: 240.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.81
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid (CID 23655015) is 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid is O=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](N5C(=O)CNC5=O)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid?

The InChIKey is FBBCMRNGTHETDE-OVJAGGLTSA-N. The full InChI is InChI=1S/C37H39N11O5.C2HF3O2/c49-29-19-40-37(53)48(29)28-16-27(31(50)32(28)51)47-21-41-30-33(39-18-26(22-8-3-1-4-9-22)23-10-5-2-6-11-23)44-35(45-34(30)47)46-15-13-25(20-46)43-36(52)42-24-12-7-14-38-17-24;3-2(4,5)1(6)7/h1-12,14,17,21,25-28,31-32,50-51H,13,15-16,18-20H2,(H,40,53)(H,39,44,45)(H2,42,43,52);(H,6,7)/t25-,27-,28+,31+,32-;/m1./s1.

What are the key properties of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid?

1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid has a molecular weight of 831.81 g/mol, XLogP of 3.09, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23655015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).