1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea

C38H45N13O3 — CID 66737242

About 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea

1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 66737242) has the molecular formula C38H45N13O3 and a molecular weight of 731.87 g/mol. Its IUPAC name is 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea
• PubChem CID: 66737242
• Molecular Formula: C38H45N13O3
• Molecular Weight: 731.87 g/mol
• Exact Mass: 731.38
• IUPAC Name: 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea
• SMILES: CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NC(C)c6cnc[nH]6)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C38H45N13O3/c1-3-26-17-43-51(48-26)31-16-30(33(52)34(31)53)50-22-42-32-35(40-18-28(24-10-6-4-7-11-24)25-12-8-5-9-13-25)46-37(47-36(32)50)49-15-14-27(20-49)45-38(54)44-23(2)29-19-39-21-41-29/h4-13,17,19,21-23,27-28,30-31,33-34,52-53H,3,14-16,18,20H2,1-2H3,(H,39,41)(H,40,46,47)(H2,44,45,54)/t23?,27-,30-,31+,33+,34-/m1/s1
• InChIKey: YYSIFMKFWRQCAQ-NNORJQEUSA-N
• XLogP: 3.49
• TPSA: 199.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.87
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea?

The IUPAC name of 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea (CID 66737242) is 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea.

What is the SMILES notation for 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea?

The canonical SMILES for 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NC(C)c6cnc[nH]6)C5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea?

The InChIKey is YYSIFMKFWRQCAQ-NNORJQEUSA-N. The full InChI is InChI=1S/C38H45N13O3/c1-3-26-17-43-51(48-26)31-16-30(33(52)34(31)53)50-22-42-32-35(40-18-28(24-10-6-4-7-11-24)25-12-8-5-9-13-25)46-37(47-36(32)50)49-15-14-27(20-49)45-38(54)44-23(2)29-19-39-21-41-29/h4-13,17,19,21-23,27-28,30-31,33-34,52-53H,3,14-16,18,20H2,1-2H3,(H,39,41)(H,40,46,47)(H2,44,45,54)/t23?,27-,30-,31+,33+,34-/m1/s1.

What are the key properties of 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea?

1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 731.87 g/mol, XLogP of 3.49, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 66737242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).