[(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C31H41F3N10O4 — CID 66631280

About [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66631280) has the molecular formula C31H41F3N10O4 and a molecular weight of 674.73 g/mol. Its IUPAC name is [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 66631280
• Molecular Formula: C31H41F3N10O4
• Molecular Weight: 674.73 g/mol
• Exact Mass: 674.33
• IUPAC Name: [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5ccccn5)CC4)nc(N4CCC(N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)C1O
• InChI: InChI=1S/C31H41F3N10O4/c1-4-23(45)38-20-15-21(26(25(20)46)48-29(47)31(32,33)34)44-17-36-24-27(37-18-8-12-42(13-9-18)22-7-5-6-11-35-22)39-30(40-28(24)44)43-14-10-19(16-43)41(2)3/h5-7,11,17-21,25-26,46H,4,8-10,12-16H2,1-3H3,(H,38,45)(H,37,39,40)/t19?,20-,21+,25?,26-/m0/s1
• InChIKey: PHSNGEFKBVPJOG-VGFMHQDJSA-N
• XLogP: 2.12
• TPSA: 153.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.73
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 66631280) is [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5ccccn5)CC4)nc(N4CCC(N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)C1O.

What is the InChIKey of [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The InChIKey is PHSNGEFKBVPJOG-VGFMHQDJSA-N. The full InChI is InChI=1S/C31H41F3N10O4/c1-4-23(45)38-20-15-21(26(25(20)46)48-29(47)31(32,33)34)44-17-36-24-27(37-18-8-12-42(13-9-18)22-7-5-6-11-35-22)39-30(40-28(24)44)43-14-10-19(16-43)41(2)3/h5-7,11,17-21,25-26,46H,4,8-10,12-16H2,1-3H3,(H,38,45)(H,37,39,40)/t19?,20-,21+,25?,26-/m0/s1.

What are the key properties of [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

[(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 674.73 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66631280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).