7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione

C110H153ClF2N26O24 — CID 158476876

About 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione (PubChem CID 158476876) has the molecular formula C110H153ClF2N26O24 and a molecular weight of 2297.04 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione
• PubChem CID: 158476876
• Molecular Formula: C110H153ClF2N26O24
• Molecular Weight: 2297.04 g/mol
• Exact Mass: 2295.12
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione
• SMILES: CCCn1c(OC(C)C)nc2c1c(=O)n(CCCO)c(=O)n2C.CCCn1c(OCC2CCCC2)nc2c1c(=O)n(CCCO)c(=O)n2C.CCn1c(OC(C)C)nc2c1c(=O)n(CCCO)c(=O)n2C.CCn1c(OCC2CCCC2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1ccc(Cn2c(OCC3CCCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Nc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H24ClF2N5O4.C22H29N5O4.C18H28N4O4.C17H26N4O4.C15H24N4O4.C14H22N4O4/c1-24(26,27)36-18-6-3-5-17(13-18)28-22-29-20-19(32(22)14-15-7-9-16(25)10-8-15)21(34)31(11-4-12-33)23(35)30(20)2;1-15-8-9-17(12-23-15)13-27-18-19(24-21(27)31-14-16-6-3-4-7-16)25(2)22(30)26(20(18)29)10-5-11-28;1-3-9-21-14-15(19-17(21)26-12-13-7-4-5-8-13)20(2)18(25)22(16(14)24)10-6-11-23;1-3-20-13-14(18-16(20)25-11-12-7-4-5-8-12)19(2)17(24)21(15(13)23)9-6-10-22;1-5-7-18-11-12(16-14(18)23-10(2)3)17(4)15(22)19(13(11)21)8-6-9-20;1-5-17-10-11(15-13(17)22-9(2)3)16(4)14(21)18(12(10)20)7-6-8-19/h3,5-10,13,33H,4,11-12,14H2,1-2H3,(H,28,29);8-9,12,16,28H,3-7,10-11,13-14H2,1-2H3;13,23H,3-12H2,1-2H3;12,22H,3-11H2,1-2H3;10,20H,5-9H2,1-4H3;9,19H,5-8H2,1-4H3
• InChIKey: HHAXWWVDXHQNBN-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 572.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 50
• Rotatable Bonds: 45
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2297.04
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione (CID 158476876) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione is CCCn1c(OC(C)C)nc2c1c(=O)n(CCCO)c(=O)n2C.CCCn1c(OCC2CCCC2)nc2c1c(=O)n(CCCO)c(=O)n2C.CCn1c(OC(C)C)nc2c1c(=O)n(CCCO)c(=O)n2C.CCn1c(OCC2CCCC2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1ccc(Cn2c(OCC3CCCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Nc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione?

The InChIKey is HHAXWWVDXHQNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O4.C22H29N5O4.C18H28N4O4.C17H26N4O4.C15H24N4O4.C14H22N4O4/c1-24(26,27)36-18-6-3-5-17(13-18)28-22-29-20-19(32(22)14-15-7-9-16(25)10-8-15)21(34)31(11-4-12-33)23(35)30(20)2;1-15-8-9-17(12-23-15)13-27-18-19(24-21(27)31-14-16-6-3-4-7-16)25(2)22(30)26(20(18)29)10-5-11-28;1-3-9-21-14-15(19-17(21)26-12-13-7-4-5-8-13)20(2)18(25)22(16(14)24)10-6-11-23;1-3-20-13-14(18-16(20)25-11-12-7-4-5-8-12)19(2)17(24)21(15(13)23)9-6-10-22;1-5-7-18-11-12(16-14(18)23-10(2)3)17(4)15(22)19(13(11)21)8-6-9-20;1-5-17-10-11(15-13(17)22-9(2)3)16(4)14(21)18(12(10)20)7-6-8-19/h3,5-10,13,33H,4,11-12,14H2,1-2H3,(H,28,29);8-9,12,16,28H,3-7,10-11,13-14H2,1-2H3;13,23H,3-12H2,1-2H3;12,22H,3-11H2,1-2H3;10,20H,5-9H2,1-4H3;9,19H,5-8H2,1-4H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione has a molecular weight of 2297.04 g/mol, XLogP of 8.00, 45 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione is sourced from PubChem (CID 158476876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).