8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

C104H118F4N20O8S — CID 158013282

About 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (PubChem CID 158013282) has the molecular formula C104H118F4N20O8S and a molecular weight of 1884.28 g/mol. Its IUPAC name is 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
• PubChem CID: 158013282
• Molecular Formula: C104H118F4N20O8S
• Molecular Weight: 1884.28 g/mol
• Exact Mass: 1882.91
• IUPAC Name: 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
• SMILES: CN1CCC(C(=O)N2CCCC(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1.Fc1ccc2c(c1CCc1ncc(C3CCOc4ccccc43)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3CCSCC3)c3nncn13)CCO2.O=C(C1CCN(C2CCOCC2)CC1)N1CCCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C32H41FN6O3.C28H35FN6O2.C24H21FN4O2.C20H21FN4OS/c33-28-4-5-29-26(12-19-42-29)25(28)3-6-30-34-20-27(31-36-35-21-39(30)31)22-2-1-13-38(16-7-22)32(40)23-8-14-37(15-9-23)24-10-17-41-18-11-24;1-33-13-8-20(9-14-33)28(36)34-12-2-3-19(10-15-34)23-17-30-26(35-18-31-32-27(23)35)7-4-21-22-11-16-37-25(22)6-5-24(21)29;25-20-6-7-22-18(10-12-31-22)16(20)5-8-23-26-13-19(24-28-27-14-29(23)24)15-9-11-30-21-4-2-1-3-17(15)21;21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20/h4-5,20-24H,1-3,6-19H2;5-6,17-20H,2-4,7-16H2,1H3;1-4,6-7,13-15H,5,8-12H2;2-3,11-13H,1,4-10H2
• InChIKey: FFDSPSMTYLUCQR-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 274.80 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.28
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The IUPAC name of 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (CID 158013282) is 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.

What is the SMILES notation for 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The canonical SMILES for 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is CN1CCC(C(=O)N2CCCC(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1.Fc1ccc2c(c1CCc1ncc(C3CCOc4ccccc43)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3CCSCC3)c3nncn13)CCO2.O=C(C1CCN(C2CCOCC2)CC1)N1CCCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The InChIKey is FFDSPSMTYLUCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O3.C28H35FN6O2.C24H21FN4O2.C20H21FN4OS/c33-28-4-5-29-26(12-19-42-29)25(28)3-6-30-34-20-27(31-36-35-21-39(30)31)22-2-1-13-38(16-7-22)32(40)23-8-14-37(15-9-23)24-10-17-41-18-11-24;1-33-13-8-20(9-14-33)28(36)34-12-2-3-19(10-15-34)23-17-30-26(35-18-31-32-27(23)35)7-4-21-22-11-16-37-25(22)6-5-24(21)29;25-20-6-7-22-18(10-12-31-22)16(20)5-8-23-26-13-19(24-28-27-14-29(23)24)15-9-11-30-21-4-2-1-3-17(15)21;21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20/h4-5,20-24H,1-3,6-19H2;5-6,17-20H,2-4,7-16H2,1H3;1-4,6-7,13-15H,5,8-12H2;2-3,11-13H,1,4-10H2.

What are the key properties of 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone has a molecular weight of 1884.28 g/mol, XLogP of 14.88, 19 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,4-dihydro-2H-chromen-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 158013282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).