1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione

C121H136F5N35O17 — CID 160894266

About 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione

1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 160894266) has the molecular formula C121H136F5N35O17 and a molecular weight of 2447.64 g/mol. Its IUPAC name is 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione
• PubChem CID: 160894266
• Molecular Formula: C121H136F5N35O17
• Molecular Weight: 2447.64 g/mol
• Exact Mass: 2446.08
• IUPAC Name: 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4ccc(F)nc4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(N4CCNCC4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)Nc4cccc(F)c4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)Nc4cccc(OC)c4)nc3)nc21
• InChI: InChI=1S/C27H31N7O5.C26H28FN7O4.C25H26F3N7O3.C23H24FN7O3.C20H27N7O2/c1-4-12-33-24-22(25(35)34(27(33)37)19-9-10-19)30-23(31-24)17-8-11-21(28-16-17)32(13-14-38-2)26(36)29-18-6-5-7-20(15-18)39-3;1-3-11-33-23-21(24(35)34(26(33)37)19-8-9-19)30-22(31-23)16-7-10-20(28-15-16)32(12-13-38-2)25(36)29-18-6-4-5-17(27)14-18;1-4-11-34-21-19(23(37)35(12-5-2)24(34)38)31-20(32-21)15-8-10-18(30-13-15)33(6-3)22(36)16-7-9-17(29-14-16)25(26,27)28;1-4-10-30-20-18(22(33)31(11-5-2)23(30)34)27-19(28-20)14-7-9-17(26-12-14)29(3)21(32)15-6-8-16(24)25-13-15;1-3-9-26-18-16(19(28)27(10-4-2)20(26)29)23-17(24-18)14-5-6-15(22-13-14)25-11-7-21-8-12-25/h5-8,11,15-16,19H,4,9-10,12-14H2,1-3H3,(H,29,36)(H,30,31);4-7,10,14-15,19H,3,8-9,11-13H2,1-2H3,(H,29,36)(H,30,31);7-10,13-14H,4-6,11-12H2,1-3H3,(H,31,32);6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,28);5-6,13,21H,3-4,7-12H2,1-2H3,(H,23,24)
• InChIKey: SOQXFIUJJQPUTQ-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 601.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 40
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.64
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione?

The IUPAC name of 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione (CID 160894266) is 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione.

What is the SMILES notation for 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione?

The canonical SMILES for 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4ccc(F)nc4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(N4CCNCC4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)Nc4cccc(F)c4)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)Nc4cccc(OC)c4)nc3)nc21.

What is the InChIKey of 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione?

The InChIKey is SOQXFIUJJQPUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O5.C26H28FN7O4.C25H26F3N7O3.C23H24FN7O3.C20H27N7O2/c1-4-12-33-24-22(25(35)34(27(33)37)19-9-10-19)30-23(31-24)17-8-11-21(28-16-17)32(13-14-38-2)26(36)29-18-6-5-7-20(15-18)39-3;1-3-11-33-23-21(24(35)34(26(33)37)19-8-9-19)30-22(31-23)16-7-10-20(28-15-16)32(12-13-38-2)25(36)29-18-6-4-5-17(27)14-18;1-4-11-34-21-19(23(37)35(12-5-2)24(34)38)31-20(32-21)15-8-10-18(30-13-15)33(6-3)22(36)16-7-9-17(29-14-16)25(26,27)28;1-4-10-30-20-18(22(33)31(11-5-2)23(30)34)27-19(28-20)14-7-9-17(26-12-14)29(3)21(32)15-6-8-16(24)25-13-15;1-3-9-26-18-16(19(28)27(10-4-2)20(26)29)23-17(24-18)14-5-6-15(22-13-14)25-11-7-21-8-12-25/h5-8,11,15-16,19H,4,9-10,12-14H2,1-3H3,(H,29,36)(H,30,31);4-7,10,14-15,19H,3,8-9,11-13H2,1-2H3,(H,29,36)(H,30,31);7-10,13-14H,4-6,11-12H2,1-3H3,(H,31,32);6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,28);5-6,13,21H,3-4,7-12H2,1-2H3,(H,23,24).

What are the key properties of 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione?

1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 2447.64 g/mol, XLogP of 14.51, 40 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea;1-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)urea;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide;8-(6-piperazin-1-yl-3-pyridinyl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 160894266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).