2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine

C59H70F2N10O4 — CID 171084013

About 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine

2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine (PubChem CID 171084013) has the molecular formula C59H70F2N10O4 and a molecular weight of 1021.27 g/mol. Its IUPAC name is 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine.

Molecular Properties

• Compound Name: 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine
• PubChem CID: 171084013
• Molecular Formula: C59H70F2N10O4
• Molecular Weight: 1021.27 g/mol
• Exact Mass: 1020.55
• IUPAC Name: 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(CN6CCC(c8ccc9c(C(C=O)CCC=O)nn(C)c9c8)CC6)C7)CC5)nc4c3F)c12.CNC
• InChI: InChI=1S/C57H63F2N9O4.C2H7N/c1-3-43-47(58)11-7-38-23-42(71)25-45(49(38)43)52-50(59)53-46(28-60-52)54(68-30-40-8-9-41(31-68)61-40)63-55(62-53)72-34-57(14-15-57)33-67-20-16-56(17-21-67)26-35(27-56)29-66-18-12-36(13-19-66)37-6-10-44-48(24-37)65(2)64-51(44)39(32-70)5-4-22-69;1-3-2/h1,6-7,10-11,22-25,28,32,35-36,39-41,61,71H,4-5,8-9,12-21,26-27,29-31,33-34H2,2H3;3H,1-2H3
• InChIKey: CLDNLVMBANHIMS-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 153.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.27
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine?

The IUPAC name of 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine (CID 171084013) is 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine.

What is the SMILES notation for 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine?

The canonical SMILES for 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(CN6CCC(c8ccc9c(C(C=O)CCC=O)nn(C)c9c8)CC6)C7)CC5)nc4c3F)c12.CNC.

What is the InChIKey of 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine?

The InChIKey is CLDNLVMBANHIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63F2N9O4.C2H7N/c1-3-43-47(58)11-7-38-23-42(71)25-45(49(38)43)52-50(59)53-46(28-60-52)54(68-30-40-8-9-41(31-68)61-40)63-55(62-53)72-34-57(14-15-57)33-67-20-16-56(17-21-67)26-35(27-56)29-66-18-12-36(13-19-66)37-6-10-44-48(24-37)65(2)64-51(44)39(32-70)5-4-22-69;1-3-2/h1,6-7,10-11,22-25,28,32,35-36,39-41,61,71H,4-5,8-9,12-21,26-27,29-31,33-34H2,2H3;3H,1-2H3.

What are the key properties of 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine?

2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine has a molecular weight of 1021.27 g/mol, XLogP of 8.27, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]pentanedial;N-methylmethanamine is sourced from PubChem (CID 171084013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).