4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide

C57H66F2N10O5 — CID 171083685

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide (PubChem CID 171083685) has the molecular formula C57H66F2N10O5 and a molecular weight of 1009.22 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide
• PubChem CID: 171083685
• Molecular Formula: C57H66F2N10O5
• Molecular Weight: 1009.22 g/mol
• Exact Mass: 1008.52
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7(CC(C)C7)C6)CC5)nc4c3F)c12.[H]/N=C(/c1ccc(C2CCN(C=O)CC2)cc1NC)C(C)CCC(=O)NC=O
• InChI: InChI=1S/C37H38F2N6O2.C20H28N4O3/c1-3-26-29(38)7-4-22-10-25(46)11-27(30(22)26)32-31(39)33-28(14-40-32)34(45-15-23-5-6-24(16-45)41-23)43-35(42-33)47-20-36(8-9-36)17-44-18-37(19-44)12-21(2)13-37;1-14(3-6-19(27)23-12-25)20(21)17-5-4-16(11-18(17)22-2)15-7-9-24(13-26)10-8-15/h1,4,7,10-11,14,21,23-24,41,46H,5-6,8-9,12-13,15-20H2,2H3;4-5,11-15,21-22H,3,6-10H2,1-2H3,(H,23,25,27)/b;21-20+
• InChIKey: LMZMIUANXXFQCX-LAKVRLQKSA-N
• XLogP: 7.76
• TPSA: 189.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.22
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide (CID 171083685) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7(CC(C)C7)C6)CC5)nc4c3F)c12.[H]/N=C(/c1ccc(C2CCN(C=O)CC2)cc1NC)C(C)CCC(=O)NC=O.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide?

The InChIKey is LMZMIUANXXFQCX-LAKVRLQKSA-N. The full InChI is InChI=1S/C37H38F2N6O2.C20H28N4O3/c1-3-26-29(38)7-4-22-10-25(46)11-27(30(22)26)32-31(39)33-28(14-40-32)34(45-15-23-5-6-24(16-45)41-23)43-35(42-33)47-20-36(8-9-36)17-44-18-37(19-44)12-21(2)13-37;1-14(3-6-19(27)23-12-25)20(21)17-5-4-16(11-18(17)22-2)15-7-9-24(13-26)10-8-15/h1,4,7,10-11,14,21,23-24,41,46H,5-6,8-9,12-13,15-20H2,2H3;4-5,11-15,21-22H,3,6-10H2,1-2H3,(H,23,25,27)/b;21-20+.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide has a molecular weight of 1009.22 g/mol, XLogP of 7.76, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(6-methyl-2-azaspiro[3.3]heptan-2-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;N-formyl-5-[4-(1-formylpiperidin-4-yl)-2-(methylamino)phenyl]-5-imino-4-methylpentanamide is sourced from PubChem (CID 171083685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).