2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide

C59H68F3N13O6 — CID 170955425

About 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide

2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide (PubChem CID 170955425) has the molecular formula C59H68F3N13O6 and a molecular weight of 1112.27 g/mol. Its IUPAC name is 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide
• PubChem CID: 170955425
• Molecular Formula: C59H68F3N13O6
• Molecular Weight: 1112.27 g/mol
• Exact Mass: 1111.54
• IUPAC Name: 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide
• SMILES: Cc1cc(N)nc(-c2c(C3CC3)cc3c(N4CC5NCC54)nc(OC4CCOCC4)nc3c2OCC2=CCC(c3cn(C(C(=O)N4CCCC4C)C(C)C)nn3)C=C2)c1C(F)(F)F.O=CNC(CO)c1ccc(-c2cncnc2)cc1
• InChI: InChI=1S/C46H55F3N10O4.C13H13N3O2/c1-24(2)41(44(60)57-15-5-6-26(57)4)59-22-33(55-56-59)29-9-7-27(8-10-29)23-62-42-37(40-38(46(47,48)49)25(3)18-36(50)52-40)31(28-11-12-28)19-32-39(42)53-45(63-30-13-16-61-17-14-30)54-43(32)58-21-34-35(58)20-51-34;17-7-13(16-9-18)11-3-1-10(2-4-11)12-5-14-8-15-6-12/h7-9,18-19,22,24,26,28-30,34-35,41,51H,5-6,10-17,20-21,23H2,1-4H3,(H2,50,52);1-6,8-9,13,17H,7H2,(H,16,18)
• InChIKey: WQMUANQCDGGLSL-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 233.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.27
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide?

The IUPAC name of 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide (CID 170955425) is 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide.

What is the SMILES notation for 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide?

The canonical SMILES for 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide is Cc1cc(N)nc(-c2c(C3CC3)cc3c(N4CC5NCC54)nc(OC4CCOCC4)nc3c2OCC2=CCC(c3cn(C(C(=O)N4CCCC4C)C(C)C)nn3)C=C2)c1C(F)(F)F.O=CNC(CO)c1ccc(-c2cncnc2)cc1.

What is the InChIKey of 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide?

The InChIKey is WQMUANQCDGGLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F3N10O4.C13H13N3O2/c1-24(2)41(44(60)57-15-5-6-26(57)4)59-22-33(55-56-59)29-9-7-27(8-10-29)23-62-42-37(40-38(46(47,48)49)25(3)18-36(50)52-40)31(28-11-12-28)19-32-39(42)53-45(63-30-13-16-61-17-14-30)54-43(32)58-21-34-35(58)20-51-34;17-7-13(16-9-18)11-3-1-10(2-4-11)12-5-14-8-15-6-12/h7-9,18-19,22,24,26,28-30,34-35,41,51H,5-6,10-17,20-21,23H2,1-4H3,(H2,50,52);1-6,8-9,13,17H,7H2,(H,16,18).

What are the key properties of 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide?

2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide has a molecular weight of 1112.27 g/mol, XLogP of 7.97, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]cyclohexa-2,4-dien-1-yl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]formamide is sourced from PubChem (CID 170955425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).