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

C49H66N24O7 — CID 59418791

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

bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone (PubChem CID 59418791) has the molecular formula C49H66N24O7 and a molecular weight of 1103.23 g/mol. Its IUPAC name is bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 59418791
• Molecular Formula: C49H66N24O7
• Molecular Weight: 1103.23 g/mol
• Exact Mass: 1102.55
• IUPAC Name: bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone
• SMILES: Cn1cnc(CCNc2nc(NC3CCN(C(=O)N4CCC(Nc5nc(NCCc6cn(C)cn6)nc6c5ncn6[C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)CC4)CC3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)c1
• InChI: InChI=1S/C49H66N24O7/c1-66-19-29(52-23-66)3-9-50-47-60-43(37-45(62-47)70(25-54-37)33-15-35(41(78)39(33)76)72-56-17-31(21-74)64-72)58-27-5-11-68(12-6-27)49(80)69-13-7-28(8-14-69)59-44-38-46(63-48(61-44)51-10-4-30-20-67(2)24-53-30)71(26-55-38)34-16-36(42(79)40(34)77)73-57-18-32(22-75)65-73/h17-20,23-28,33-36,39-42,74-79H,3-16,21-22H2,1-2H3,(H2,50,58,60,62)(H2,51,59,61,63)/t33-,34-,35+,36+,39+,40+,41-,42-/m1/s1
• InChIKey: RQUHTCOGFHYQPO-HGZWMGRZSA-N
• XLogP: -0.70
• TPSA: 377.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.23
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

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

The IUPAC name of bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone (CID 59418791) is bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone.

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

The canonical SMILES for bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone is Cn1cnc(CCNc2nc(NC3CCN(C(=O)N4CCC(Nc5nc(NCCc6cn(C)cn6)nc6c5ncn6[C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)CC4)CC3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)c1.

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

The InChIKey is RQUHTCOGFHYQPO-HGZWMGRZSA-N. The full InChI is InChI=1S/C49H66N24O7/c1-66-19-29(52-23-66)3-9-50-47-60-43(37-45(62-47)70(25-54-37)33-15-35(41(78)39(33)76)72-56-17-31(21-74)64-72)58-27-5-11-68(12-6-27)49(80)69-13-7-28(8-14-69)59-44-38-46(63-48(61-44)51-10-4-30-20-67(2)24-53-30)71(26-55-38)34-16-36(42(79)40(34)77)73-57-18-32(22-75)65-73/h17-20,23-28,33-36,39-42,74-79H,3-16,21-22H2,1-2H3,(H2,50,58,60,62)(H2,51,59,61,63)/t33-,34-,35+,36+,39+,40+,41-,42-/m1/s1.

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

bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone has a molecular weight of 1103.23 g/mol, XLogP of -0.70, 18 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 59418791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).