7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione

C123H154ClF7N26O27 — CID 158882810

About 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione

7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione (PubChem CID 158882810) has the molecular formula C123H154ClF7N26O27 and a molecular weight of 2597.18 g/mol. Its IUPAC name is 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione
• PubChem CID: 158882810
• Molecular Formula: C123H154ClF7N26O27
• Molecular Weight: 2597.18 g/mol
• Exact Mass: 2595.11
• IUPAC Name: 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione
• SMILES: CC(C)CCn1c(OC(C)C)nc2c1c(=O)n(CCCO)c(=O)n2C.CC(F)(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3Cc3cccnc3)n2Cc2ccc(F)cc2)c1.CCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CCC(C)C.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CCC(C)C.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2CC1CC1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cc(Cl)ccn1
• InChI: InChI=1S/C29H26F3N5O5.C23H22ClF2N5O5.C21H24F2N4O5.2C17H28N4O4.C16H26N4O4/c1-29(31,32)42-23-7-2-6-22(15-23)41-27-34-25-24(36(27)17-19-8-10-21(30)11-9-19)26(39)35(13-4-14-38)28(40)37(25)18-20-5-3-12-33-16-20;1-23(25,26)36-17-6-3-5-16(12-17)35-21-28-19-18(31(21)13-15-11-14(24)7-8-27-15)20(33)30(9-4-10-32)22(34)29(19)2;1-21(22,23)32-15-6-3-5-14(11-15)31-19-24-17-16(27(19)12-13-7-8-13)18(29)26(9-4-10-28)20(30)25(17)2;1-11(2)7-9-20-13-14(18-16(20)25-12(3)4)19(5)17(24)21(15(13)23)8-6-10-22;1-5-11-25-16-18-14-13(20(16)9-7-12(2)3)15(23)21(8-6-10-22)17(24)19(14)4;1-5-24-15-17-13-12(19(15)9-7-11(2)3)14(22)20(8-6-10-21)16(23)18(13)4/h2-3,5-12,15-16,38H,4,13-14,17-18H2,1H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;3,5-6,11,13,28H,4,7-10,12H2,1-2H3;11-12,22H,6-10H2,1-5H3;12,22H,5-11H2,1-4H3;11,21H,5-10H2,1-4H3
• InChIKey: JDFXIPWPJGECLF-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 601.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 53
• Rotatable Bonds: 54
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2597.18
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione?

The IUPAC name of 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione (CID 158882810) is 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione.

What is the SMILES notation for 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione?

The canonical SMILES for 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione is CC(C)CCn1c(OC(C)C)nc2c1c(=O)n(CCCO)c(=O)n2C.CC(F)(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3Cc3cccnc3)n2Cc2ccc(F)cc2)c1.CCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CCC(C)C.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CCC(C)C.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2CC1CC1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cc(Cl)ccn1.

What is the InChIKey of 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione?

The InChIKey is JDFXIPWPJGECLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O5.C23H22ClF2N5O5.C21H24F2N4O5.2C17H28N4O4.C16H26N4O4/c1-29(31,32)42-23-7-2-6-22(15-23)41-27-34-25-24(36(27)17-19-8-10-21(30)11-9-19)26(39)35(13-4-14-38)28(40)37(25)18-20-5-3-12-33-16-20;1-23(25,26)36-17-6-3-5-16(12-17)35-21-28-19-18(31(21)13-15-11-14(24)7-8-27-15)20(33)30(9-4-10-32)22(34)29(19)2;1-21(22,23)32-15-6-3-5-14(11-15)31-19-24-17-16(27(19)12-13-7-8-13)18(29)26(9-4-10-28)20(30)25(17)2;1-11(2)7-9-20-13-14(18-16(20)25-12(3)4)19(5)17(24)21(15(13)23)8-6-10-22;1-5-11-25-16-18-14-13(20(16)9-7-12(2)3)15(23)21(8-6-10-22)17(24)19(14)4;1-5-24-15-17-13-12(19(15)9-7-11(2)3)14(22)20(8-6-10-21)16(23)18(13)4/h2-3,5-12,15-16,38H,4,13-14,17-18H2,1H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;3,5-6,11,13,28H,4,7-10,12H2,1-2H3;11-12,22H,6-10H2,1-5H3;12,22H,5-11H2,1-4H3;11,21H,5-10H2,1-4H3.

What are the key properties of 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione?

7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione has a molecular weight of 2597.18 g/mol, XLogP of 12.74, 54 rotatable bonds, 6 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione is sourced from PubChem (CID 158882810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).