1-[(3S)-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-(pyridin-4-ylmethyl)urea

C39H44N12O3 — CID 11621841

About 1-[(3S)-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-(pyridin-4-ylmethyl)urea

1-[(3S)-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-(pyridin-4-ylmethyl)urea (PubChem CID 11621841) has the molecular formula C39H44N12O3 and a molecular weight of 728.86 g/mol. Its IUPAC name is 1-[(3S)-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-(pyridin-4-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[(3S)-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-(pyridin-4-ylmethyl)urea
• PubChem CID: 11621841
• Molecular Formula: C39H44N12O3
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.37
• IUPAC Name: 1-[(3S)-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-(pyridin-4-ylmethyl)urea
• SMILES: CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C39H44N12O3/c1-2-28-21-44-51(48-28)32-19-31(34(52)35(32)53)50-24-43-33-36(41-22-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)46-38(47-37(33)50)49-18-15-29(23-49)45-39(54)42-20-25-13-16-40-17-14-25/h3-14,16-17,21,24,29-32,34-35,52-53H,2,15,18-20,22-23H2,1H3,(H,41,46,47)(H2,42,45,54)/t29-,31+,32-,34-,35+/m0/s1
• InChIKey: AIVFXXLYFOFJIP-VKHVNHEYSA-N
• XLogP: 3.61
• TPSA: 184.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-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-(pyridin-4-ylmethyl)urea?

The IUPAC name of 1-[(3S)-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-(pyridin-4-ylmethyl)urea (CID 11621841) is 1-[(3S)-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-(pyridin-4-ylmethyl)urea.

What is the SMILES notation for 1-[(3S)-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-(pyridin-4-ylmethyl)urea?

The canonical SMILES for 1-[(3S)-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-(pyridin-4-ylmethyl)urea is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 1-[(3S)-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-(pyridin-4-ylmethyl)urea?

The InChIKey is AIVFXXLYFOFJIP-VKHVNHEYSA-N. The full InChI is InChI=1S/C39H44N12O3/c1-2-28-21-44-51(48-28)32-19-31(34(52)35(32)53)50-24-43-33-36(41-22-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)46-38(47-37(33)50)49-18-15-29(23-49)45-39(54)42-20-25-13-16-40-17-14-25/h3-14,16-17,21,24,29-32,34-35,52-53H,2,15,18-20,22-23H2,1H3,(H,41,46,47)(H2,42,45,54)/t29-,31+,32-,34-,35+/m0/s1.

What are the key properties of 1-[(3S)-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-(pyridin-4-ylmethyl)urea?

1-[(3S)-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-(pyridin-4-ylmethyl)urea has a molecular weight of 728.86 g/mol, XLogP of 3.61, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-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-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 11621841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).