[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone

C50H68N24O7 — CID 59418981

About [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone

[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 59418981) has the molecular formula C50H68N24O7 and a molecular weight of 1117.25 g/mol. Its IUPAC name is [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 59418981
• Molecular Formula: C50H68N24O7
• Molecular Weight: 1117.25 g/mol
• Exact Mass: 1116.57
• IUPAC Name: [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: CCn1cnc(CCNc2nc(NC3CCN(C(=O)N4CC[C@@H](Nc5nc(NCCc6cn(CC)cn6)nc6c5ncn6[C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)C4)CC3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)c1
• InChI: InChI=1S/C50H68N24O7/c1-3-67-19-29(53-24-67)5-10-51-48-61-44(38-46(63-48)71(26-55-38)34-15-36(42(79)40(34)77)73-57-17-32(22-75)65-73)59-28-7-12-69(13-8-28)50(81)70-14-9-31(21-70)60-45-39-47(64-49(62-45)52-11-6-30-20-68(4-2)25-54-30)72(27-56-39)35-16-37(43(80)41(35)78)74-58-18-33(23-76)66-74/h17-20,24-28,31,34-37,40-43,75-80H,3-16,21-23H2,1-2H3,(H2,51,59,61,63)(H2,52,60,62,64)/t31-,34-,35-,36+,37+,40+,41+,42-,43-/m1/s1
• InChIKey: IQPGXALMTAYZNV-MOCMDNPOSA-N
• XLogP: -0.13
• TPSA: 377.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.25
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 59418981) is [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1cnc(CCNc2nc(NC3CCN(C(=O)N4CC[C@@H](Nc5nc(NCCc6cn(CC)cn6)nc6c5ncn6[C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)C4)CC3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)c1.

What is the InChIKey of [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The InChIKey is IQPGXALMTAYZNV-MOCMDNPOSA-N. The full InChI is InChI=1S/C50H68N24O7/c1-3-67-19-29(53-24-67)5-10-51-48-61-44(38-46(63-48)71(26-55-38)34-15-36(42(79)40(34)77)73-57-17-32(22-75)65-73)59-28-7-12-69(13-8-28)50(81)70-14-9-31(21-70)60-45-39-47(64-49(62-45)52-11-6-30-20-68(4-2)25-54-30)72(27-56-39)35-16-37(43(80)41(35)78)74-58-18-33(23-76)66-74/h17-20,24-28,31,34-37,40-43,75-80H,3-16,21-23H2,1-2H3,(H2,51,59,61,63)(H2,52,60,62,64)/t31-,34-,35-,36+,37+,40+,41+,42-,43-/m1/s1.

What are the key properties of [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone?

[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 1117.25 g/mol, XLogP of -0.13, 20 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59418981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).