4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde

C63H70F4N10O7 — CID 170954966

About 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde

4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde (PubChem CID 170954966) has the molecular formula C63H70F4N10O7 and a molecular weight of 1155.31 g/mol. Its IUPAC name is 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde
• PubChem CID: 170954966
• Molecular Formula: C63H70F4N10O7
• Molecular Weight: 1155.31 g/mol
• Exact Mass: 1154.54
• IUPAC Name: 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde
• SMILES: CC1CCCN1C=O.CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC5CN6)nc(OC[C@H](C)OC)nc4c3OCc3ccc(-c4cn(C(C)C(C)C)nn4)cc3)c12.O=CNC(CO)c1ccc(-c2c(F)cc(F)cc2F)cc1
• InChI: InChI=1S/C42H47FN8O4.C15H12F3NO2.C6H11NO/c1-7-32-35(43)13-12-28-14-31(52)16-33(37(28)32)38-40(54-22-26-8-10-27(11-9-26)36-20-51(49-48-36)25(5)23(2)3)39-34(18-45-38)41(50-19-29-15-30(50)17-44-29)47-42(46-39)55-21-24(4)53-6;16-11-5-12(17)15(13(18)6-11)10-3-1-9(2-4-10)14(7-20)19-8-21;1-6-3-2-4-7(6)5-8/h8-14,16,18,20,23-25,29-30,44,52H,7,15,17,19,21-22H2,1-6H3;1-6,8,14,20H,7H2,(H,19,21);5-6H,2-4H2,1H3/t24-,25?,29?,30?;;/m0../s1
• InChIKey: JPZXTRPGUFVMME-QYAPVWFZSA-N
• XLogP: 10.45
• TPSA: 202.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.31
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde?

The IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde (CID 170954966) is 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde.

What is the SMILES notation for 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde?

The canonical SMILES for 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde is CC1CCCN1C=O.CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC5CN6)nc(OC[C@H](C)OC)nc4c3OCc3ccc(-c4cn(C(C)C(C)C)nn4)cc3)c12.O=CNC(CO)c1ccc(-c2c(F)cc(F)cc2F)cc1.

What is the InChIKey of 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde?

The InChIKey is JPZXTRPGUFVMME-QYAPVWFZSA-N. The full InChI is InChI=1S/C42H47FN8O4.C15H12F3NO2.C6H11NO/c1-7-32-35(43)13-12-28-14-31(52)16-33(37(28)32)38-40(54-22-26-8-10-27(11-9-26)36-20-51(49-48-36)25(5)23(2)3)39-34(18-45-38)41(50-19-29-15-30(50)17-44-29)47-42(46-39)55-21-24(4)53-6;16-11-5-12(17)15(13(18)6-11)10-3-1-9(2-4-10)14(7-20)19-8-21;1-6-3-2-4-7(6)5-8/h8-14,16,18,20,23-25,29-30,44,52H,7,15,17,19,21-22H2,1-6H3;1-6,8,14,20H,7H2,(H,19,21);5-6H,2-4H2,1H3/t24-,25?,29?,30?;;/m0../s1.

What are the key properties of 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde?

4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde has a molecular weight of 1155.31 g/mol, XLogP of 10.45, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 170954966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).