7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

C112H128ClF3N20O16 — CID 158176287

About 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 158176287) has the molecular formula C112H128ClF3N20O16 and a molecular weight of 2102.83 g/mol. Its IUPAC name is 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
• PubChem CID: 158176287
• Molecular Formula: C112H128ClF3N20O16
• Molecular Weight: 2102.83 g/mol
• Exact Mass: 2100.95
• IUPAC Name: 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
• SMILES: CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OC[C@@H]1CC1(C)F)n2Cc1ccc(F)cc1.CC(C)n1c(=O)n(CC[C@@H](C)O)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(Cl)cc1.CC(C)n1c(=O)n(CC[C@@H](C)O)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(F)cc1.CC(C)n1c(=O)n(CC[C@@H](C)O)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccccc1
• InChI: InChI=1S/C28H32ClN5O4.C28H31F2N5O4.C28H32FN5O4.C28H33N5O4/c1-17(2)34-25-23(27(36)32(28(34)37)14-12-18(3)35)33(15-19-8-10-21(29)11-9-19)24(31-25)22-5-4-13-30-26(22)38-16-20-6-7-20;1-17(2)35-24-22(26(37)33(27(35)38)12-5-13-36)34(15-18-7-9-20(29)10-8-18)23(32-24)21-6-4-11-31-25(21)39-16-19-14-28(19,3)30;1-17(2)34-25-23(27(36)32(28(34)37)14-12-18(3)35)33(15-19-8-10-21(29)11-9-19)24(31-25)22-5-4-13-30-26(22)38-16-20-6-7-20;1-18(2)33-25-23(27(35)31(28(33)36)15-13-19(3)34)32(16-20-8-5-4-6-9-20)24(30-25)22-10-7-14-29-26(22)37-17-21-11-12-21/h4-5,8-11,13,17-18,20,35H,6-7,12,14-16H2,1-3H3;4,6-11,17,19,36H,5,12-16H2,1-3H3;4-5,8-11,13,17-18,20,35H,6-7,12,14-16H2,1-3H3;4-10,14,18-19,21,34H,11-13,15-17H2,1-3H3/t18-;19-,28?;18-;19-/m1011/s1
• InChIKey: FYAPJKSZDYVUBZ-HMGOBCEMSA-N
• XLogP: 15.32
• TPSA: 416.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.83
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?

The IUPAC name of 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (CID 158176287) is 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OC[C@@H]1CC1(C)F)n2Cc1ccc(F)cc1.CC(C)n1c(=O)n(CC[C@@H](C)O)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(Cl)cc1.CC(C)n1c(=O)n(CC[C@@H](C)O)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(F)cc1.CC(C)n1c(=O)n(CC[C@@H](C)O)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?

The InChIKey is FYAPJKSZDYVUBZ-HMGOBCEMSA-N. The full InChI is InChI=1S/C28H32ClN5O4.C28H31F2N5O4.C28H32FN5O4.C28H33N5O4/c1-17(2)34-25-23(27(36)32(28(34)37)14-12-18(3)35)33(15-19-8-10-21(29)11-9-19)24(31-25)22-5-4-13-30-26(22)38-16-20-6-7-20;1-17(2)35-24-22(26(37)33(27(35)38)12-5-13-36)34(15-18-7-9-20(29)10-8-18)23(32-24)21-6-4-11-31-25(21)39-16-19-14-28(19,3)30;1-17(2)34-25-23(27(36)32(28(34)37)14-12-18(3)35)33(15-19-8-10-21(29)11-9-19)24(31-25)22-5-4-13-30-26(22)38-16-20-6-7-20;1-18(2)33-25-23(27(35)31(28(33)36)15-13-19(3)34)32(16-20-8-5-4-6-9-20)24(30-25)22-10-7-14-29-26(22)37-17-21-11-12-21/h4-5,8-11,13,17-18,20,35H,6-7,12,14-16H2,1-3H3;4,6-11,17,19,36H,5,12-16H2,1-3H3;4-5,8-11,13,17-18,20,35H,6-7,12,14-16H2,1-3H3;4-10,14,18-19,21,34H,11-13,15-17H2,1-3H3/t18-;19-,28?;18-;19-/m1011/s1.

What are the key properties of 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?

7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 2102.83 g/mol, XLogP of 15.32, 40 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 158176287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).