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-pyridin-3-ylurea

C38H42N12O3 — CID 66737049

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-pyridin-3-ylurea

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-pyridin-3-ylurea (PubChem CID 66737049) has the molecular formula C38H42N12O3 and a molecular weight of 714.84 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-pyridin-3-ylurea.

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-pyridin-3-ylurea
• PubChem CID: 66737049
• Molecular Formula: C38H42N12O3
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.35
• 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-pyridin-3-ylurea
• SMILES: CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C38H42N12O3/c1-2-26-20-42-50(47-26)31-18-30(33(51)34(31)52)49-23-41-32-35(40-21-29(24-10-5-3-6-11-24)25-12-7-4-8-13-25)45-37(46-36(32)49)48-17-15-28(22-48)44-38(53)43-27-14-9-16-39-19-27/h3-14,16,19-20,23,28-31,33-34,51-52H,2,15,17-18,21-22H2,1H3,(H,40,45,46)(H2,43,44,53)/t28-,30-,31+,33+,34-/m1/s1
• InChIKey: DLDXBGHYVCKULH-PJNXXVMGSA-N
• XLogP: 3.93
• TPSA: 184.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
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-pyridin-3-ylurea?

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-pyridin-3-ylurea (CID 66737049) 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-pyridin-3-ylurea.

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-pyridin-3-ylurea?

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-pyridin-3-ylurea is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6cccnc6)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-pyridin-3-ylurea?

The InChIKey is DLDXBGHYVCKULH-PJNXXVMGSA-N. The full InChI is InChI=1S/C38H42N12O3/c1-2-26-20-42-50(47-26)31-18-30(33(51)34(31)52)49-23-41-32-35(40-21-29(24-10-5-3-6-11-24)25-12-7-4-8-13-25)45-37(46-36(32)49)48-17-15-28(22-48)44-38(53)43-27-14-9-16-39-19-27/h3-14,16,19-20,23,28-31,33-34,51-52H,2,15,17-18,21-22H2,1H3,(H,40,45,46)(H2,43,44,53)/t28-,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-pyridin-3-ylurea?

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-pyridin-3-ylurea has a molecular weight of 714.84 g/mol, XLogP of 3.93, 11 rotatable bonds, 5 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-pyridin-3-ylurea is sourced from PubChem (CID 66737049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).