2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide

C65H81FN12O6 — CID 170955695

About 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide

2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide (PubChem CID 170955695) has the molecular formula C65H81FN12O6 and a molecular weight of 1145.44 g/mol. Its IUPAC name is 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide
• PubChem CID: 170955695
• Molecular Formula: C65H81FN12O6
• Molecular Weight: 1145.44 g/mol
• Exact Mass: 1144.64
• IUPAC Name: 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide
• SMILES: CC.CN/N=C\c1ccc(F)c(C)c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC[C@H](C)OC)nc2c1OCc1ccc(-c2cn(C(C(=O)N3CCCC3C)C(C)C)nn2)cc1.Cc1cnccc1-c1ccc(C(CO)NC=O)cc1
• InChI: InChI=1S/C48H59FN10O4.C15H16N2O2.C2H6/c1-27(2)44(47(60)57-18-8-9-28(57)3)59-24-40(55-56-59)33-12-10-31(11-13-33)26-62-45-42(41-30(5)39(49)17-16-34(41)21-52-50-6)37(32-14-15-32)20-38-43(45)53-48(63-25-29(4)61-7)54-46(38)58-23-35-19-36(58)22-51-35;1-11-8-16-7-6-14(11)12-2-4-13(5-3-12)15(9-18)17-10-19;1-2/h10-13,16-17,20-21,24,27-29,32,35-36,44,50-51H,8-9,14-15,18-19,22-23,25-26H2,1-7H3;2-8,10,15,18H,9H2,1H3,(H,17,19);1-2H3/b52-21-;;/t28?,29-,35?,36?,44?;;/m0../s1
• InChIKey: SUCYSLXVVFBKOM-HTHFOTEHSA-N
• XLogP: 10.05
• TPSA: 206.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.44
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide?

The IUPAC name of 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide (CID 170955695) is 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide.

What is the SMILES notation for 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide?

The canonical SMILES for 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide is CC.CN/N=C\c1ccc(F)c(C)c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC[C@H](C)OC)nc2c1OCc1ccc(-c2cn(C(C(=O)N3CCCC3C)C(C)C)nn2)cc1.Cc1cnccc1-c1ccc(C(CO)NC=O)cc1.

What is the InChIKey of 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide?

The InChIKey is SUCYSLXVVFBKOM-HTHFOTEHSA-N. The full InChI is InChI=1S/C48H59FN10O4.C15H16N2O2.C2H6/c1-27(2)44(47(60)57-18-8-9-28(57)3)59-24-40(55-56-59)33-12-10-31(11-13-33)26-62-45-42(41-30(5)39(49)17-16-34(41)21-52-50-6)37(32-14-15-32)20-38-43(45)53-48(63-25-29(4)61-7)54-46(38)58-23-35-19-36(58)22-51-35;1-11-8-16-7-6-14(11)12-2-4-13(5-3-12)15(9-18)17-10-19;1-2/h10-13,16-17,20-21,24,27-29,32,35-36,44,50-51H,8-9,14-15,18-19,22-23,25-26H2,1-7H3;2-8,10,15,18H,9H2,1H3,(H,17,19);1-2H3/b52-21-;;/t28?,29-,35?,36?,44?;;/m0../s1.

What are the key properties of 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide?

2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide has a molecular weight of 1145.44 g/mol, XLogP of 10.05, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[3-fluoro-2-methyl-6-[(Z)-(methylhydrazinylidene)methyl]phenyl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide is sourced from PubChem (CID 170955695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).