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

C39H46N12O3 — CID 66735966

About 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-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-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 66735966) has the molecular formula C39H46N12O3 and a molecular weight of 730.88 g/mol. Its IUPAC name is 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-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-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea
• PubChem CID: 66735966
• Molecular Formula: C39H46N12O3
• Molecular Weight: 730.88 g/mol
• Exact Mass: 730.38
• IUPAC Name: 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-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)c1
• InChI: InChI=1S/C39H46N12O3/c1-3-25-17-44-51(20-25)32-16-31(34(52)35(32)53)50-23-43-33-36(41-18-29(26-10-6-4-7-11-26)27-12-8-5-9-13-27)47-38(48-37(33)50)49-15-14-28(21-49)46-39(54)45-24(2)30-19-40-22-42-30/h4-13,17,19-20,22-24,28-29,31-32,34-35,52-53H,3,14-16,18,21H2,1-2H3,(H,40,42)(H,41,47,48)(H2,45,46,54)/t24?,28-,31-,32+,34+,35-/m1/s1
• InChIKey: CILQTYNQLZGBAA-OZZMAOOOSA-N
• XLogP: 4.10
• TPSA: 186.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.88
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-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-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea (CID 66735966) is 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-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-ethylpyrazol-1-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-ethylpyrazol-1-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)c1.

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

The InChIKey is CILQTYNQLZGBAA-OZZMAOOOSA-N. The full InChI is InChI=1S/C39H46N12O3/c1-3-25-17-44-51(20-25)32-16-31(34(52)35(32)53)50-23-43-33-36(41-18-29(26-10-6-4-7-11-26)27-12-8-5-9-13-27)47-38(48-37(33)50)49-15-14-28(21-49)46-39(54)45-24(2)30-19-40-22-42-30/h4-13,17,19-20,22-24,28-29,31-32,34-35,52-53H,3,14-16,18,21H2,1-2H3,(H,40,42)(H,41,47,48)(H2,45,46,54)/t24?,28-,31-,32+,34+,35-/m1/s1.

What are the key properties of 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-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-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 730.88 g/mol, XLogP of 4.10, 12 rotatable bonds, 6 hydrogen bond donors, and 12 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-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[1-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 66735966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).