7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C134H142ClF6N25O20 — CID 165018630

About 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 165018630) has the molecular formula C134H142ClF6N25O20 and a molecular weight of 2572.21 g/mol. Its IUPAC name is 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
• PubChem CID: 165018630
• Molecular Formula: C134H142ClF6N25O20
• Molecular Weight: 2572.21 g/mol
• Exact Mass: 2570.05
• IUPAC Name: 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
• SMILES: C#Cc1ccc(Cn2c(-c3ccc(OC4CCC4)nc3)nc3c2c(=O)n(CCCO)c(=O)n3CC)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(Cl)cc1F.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C28H29N5O4.C27H28F3N5O4.C27H31N5O4.C26H27ClFN5O4.C26H27F2N5O4/c1-3-19-9-11-20(12-10-19)18-33-24-26(31(4-2)28(36)32(27(24)35)15-6-16-34)30-25(33)21-13-14-23(29-17-21)37-22-7-5-8-22;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-19(11-8-17)27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-20-5-3-6-20;1-3-30-25-23(26(34)31(27(30)35)14-5-15-33)32(17-19-10-8-18(2)9-11-19)24(29-25)20-12-13-22(28-16-20)36-21-6-4-7-21;1-2-31-24-22(25(35)32(26(31)36)11-4-12-34)33(15-17-7-9-18(27)13-20(17)28)23(30-24)16-8-10-21(29-14-16)37-19-5-3-6-19;1-2-31-24-22(25(35)32(26(31)36)11-4-12-34)33(15-16-7-9-19(27)20(28)13-16)23(30-24)17-8-10-21(29-14-17)37-18-5-3-6-18/h1,9-14,17,22,34H,4-8,15-16,18H2,2H3;7-12,15,20,36H,2-6,13-14,16H2,1H3;8-13,16,21,33H,3-7,14-15,17H2,1-2H3;7-10,13-14,19,34H,2-6,11-12,15H2,1H3;7-10,13-14,18,34H,2-6,11-12,15H2,1H3
• InChIKey: KUVNPDAXMLZFBP-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 520.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 45
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2572.21
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 165018630) is 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is C#Cc1ccc(Cn2c(-c3ccc(OC4CCC4)nc3)nc3c2c(=O)n(CCCO)c(=O)n3CC)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(Cl)cc1F.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(F)c(F)c1.

What is the InChIKey of 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?

The InChIKey is KUVNPDAXMLZFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4.C27H28F3N5O4.C27H31N5O4.C26H27ClFN5O4.C26H27F2N5O4/c1-3-19-9-11-20(12-10-19)18-33-24-26(31(4-2)28(36)32(27(24)35)15-6-16-34)30-25(33)21-13-14-23(29-17-21)37-22-7-5-8-22;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-19(11-8-17)27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-20-5-3-6-20;1-3-30-25-23(26(34)31(27(30)35)14-5-15-33)32(17-19-10-8-18(2)9-11-19)24(29-25)20-12-13-22(28-16-20)36-21-6-4-7-21;1-2-31-24-22(25(35)32(26(31)36)11-4-12-34)33(15-17-7-9-18(27)13-20(17)28)23(30-24)16-8-10-21(29-14-16)37-19-5-3-6-19;1-2-31-24-22(25(35)32(26(31)36)11-4-12-34)33(15-16-7-9-19(27)20(28)13-16)23(30-24)17-8-10-21(29-14-17)37-18-5-3-6-18/h1,9-14,17,22,34H,4-8,15-16,18H2,2H3;7-12,15,20,36H,2-6,13-14,16H2,1H3;8-13,16,21,33H,3-7,14-15,17H2,1-2H3;7-10,13-14,19,34H,2-6,11-12,15H2,1H3;7-10,13-14,18,34H,2-6,11-12,15H2,1H3.

What are the key properties of 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?

7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 2572.21 g/mol, XLogP of 16.40, 45 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,4-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 165018630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).