1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C56H66F2N10O4 — CID 171786304

About 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171786304) has the molecular formula C56H66F2N10O4 and a molecular weight of 981.21 g/mol. Its IUPAC name is 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171786304
• Molecular Formula: C56H66F2N10O4
• Molecular Weight: 981.21 g/mol
• Exact Mass: 980.52
• IUPAC Name: 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CCc1cccc2cc(C)cc(-c3ncc4c(N5CCCC(CCO)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8cc9[nH]nc(N%10CCC(=O)NC%10=O)c9cc8F)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C56H66F2N10O4/c1-3-36-7-4-8-38-24-34(2)25-42(47(36)38)49-48(58)50-43(30-59-49)51(67-17-5-6-35(31-67)12-23-69)62-53(61-50)72-33-56(13-14-56)32-65-21-15-55(16-22-65)28-39(29-55)66-18-9-37(10-19-66)40-27-45-41(26-44(40)57)52(64-63-45)68-20-11-46(70)60-54(68)71/h4,7-8,24-27,30,35,37,39,69H,3,5-6,9-23,28-29,31-33H2,1-2H3,(H,63,64)(H,60,70,71)
• InChIKey: DDQQHPAHAADVRS-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 155.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.21
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171786304) is 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is CCc1cccc2cc(C)cc(-c3ncc4c(N5CCCC(CCO)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8cc9[nH]nc(N%10CCC(=O)NC%10=O)c9cc8F)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is DDQQHPAHAADVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66F2N10O4/c1-3-36-7-4-8-38-24-34(2)25-42(47(36)38)49-48(58)50-43(30-59-49)51(67-17-5-6-35(31-67)12-23-69)62-53(61-50)72-33-56(13-14-56)32-65-21-15-55(16-22-65)28-39(29-55)66-18-9-37(10-19-66)40-27-45-41(26-44(40)57)52(64-63-45)68-20-11-46(70)60-54(68)71/h4,7-8,24-27,30,35,37,39,69H,3,5-6,9-23,28-29,31-33H2,1-2H3,(H,63,64)(H,60,70,71).

What are the key properties of 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 981.21 g/mol, XLogP of 9.20, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[7-[[1-[[7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-4-[3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-5-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171786304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).