N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide

C27H28F2N8O3 — CID 174099456

About N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide

N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide (PubChem CID 174099456) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide.

Molecular Properties

• Compound Name: N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide
• PubChem CID: 174099456
• Molecular Formula: C27H28F2N8O3
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.23
• IUPAC Name: N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide
• SMILES: COc1ccc2ncnc(Nc3ccc(Oc4cc(N=CN)ncn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F
• InChI: InChI=1S/C27H28F2N8O3/c1-16-10-17(4-6-19(16)39-23-11-22(31-13-30)33-15-34-23)36-26-24-18(32-14-35-26)5-7-20(38-3)25(24)40-21-8-9-37(2)12-27(21,28)29/h4-7,10-11,13-15,21H,8-9,12H2,1-3H3,(H,32,35,36)(H2,30,31,33,34)/t21-/m1/s1
• InChIKey: PJTZGGXKRCRCMI-OAQYLSRUSA-N
• XLogP: 4.61
• TPSA: 132.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide?

The IUPAC name of N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide (CID 174099456) is N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide.

What is the SMILES notation for N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide?

The canonical SMILES for N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide is COc1ccc2ncnc(Nc3ccc(Oc4cc(N=CN)ncn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F.

What is the InChIKey of N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide?

The InChIKey is PJTZGGXKRCRCMI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c1-16-10-17(4-6-19(16)39-23-11-22(31-13-30)33-15-34-23)36-26-24-18(32-14-35-26)5-7-20(38-3)25(24)40-21-8-9-37(2)12-27(21,28)29/h4-7,10-11,13-15,21H,8-9,12H2,1-3H3,(H,32,35,36)(H2,30,31,33,34)/t21-/m1/s1.

What are the key properties of N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide?

N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide has a molecular weight of 550.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide is sourced from PubChem (CID 174099456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).