1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C50H49BrF6N10O8 — CID 158206503

About 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 158206503) has the molecular formula C50H49BrF6N10O8 and a molecular weight of 1111.90 g/mol. Its IUPAC name is 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• PubChem CID: 158206503
• Molecular Formula: C50H49BrF6N10O8
• Molecular Weight: 1111.90 g/mol
• Exact Mass: 1110.28
• IUPAC Name: 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1.Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1.OC1(CCBr)CC1
• InChI: InChI=1S/C25H24F3N5O4.C20H16F3N5O3.C5H9BrO/c1-31-21-20(22(34)32(23(31)35)12-10-24(36)8-9-24)33(15-17-6-2-3-11-29-17)19(30-21)14-16-5-4-7-18(13-16)37-25(26,27)28;1-27-17-16(18(29)26-19(27)30)28(11-13-6-2-3-8-24-13)15(25-17)10-12-5-4-7-14(9-12)31-20(21,22)23;6-4-3-5(7)1-2-5/h2-7,11,13,36H,8-10,12,14-15H2,1H3;2-9H,10-11H2,1H3,(H,26,29,30);7H,1-4H2
• InChIKey: GBOGSTOQIJDIJQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 219.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.90
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 158206503) is 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1.Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1.OC1(CCBr)CC1.

What is the InChIKey of 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The InChIKey is GBOGSTOQIJDIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4.C20H16F3N5O3.C5H9BrO/c1-31-21-20(22(34)32(23(31)35)12-10-24(36)8-9-24)33(15-17-6-2-3-11-29-17)19(30-21)14-16-5-4-7-18(13-16)37-25(26,27)28;1-27-17-16(18(29)26-19(27)30)28(11-13-6-2-3-8-24-13)15(25-17)10-12-5-4-7-14(9-12)31-20(21,22)23;6-4-3-5(7)1-2-5/h2-7,11,13,36H,8-10,12,14-15H2,1H3;2-9H,10-11H2,1H3,(H,26,29,30);7H,1-4H2.

What are the key properties of 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 1111.90 g/mol, XLogP of 6.40, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromoethyl)cyclopropan-1-ol;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 158206503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).