5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine

C29H25F3N6O2 — CID 162480971

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine (PubChem CID 162480971) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine
• PubChem CID: 162480971
• Molecular Formula: C29H25F3N6O2
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.20
• IUPAC Name: 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine
• SMILES: [C-]#[N+]C1(c2cccc(COc3nc(N)nc(-c4ccc(F)cc4)c3-c3cc(C)nc(C(F)F)c3)n2)CCOCC1
• InChI: InChI=1S/C29H25F3N6O2/c1-17-14-19(15-22(35-17)26(31)32)24-25(18-6-8-20(30)9-7-18)37-28(33)38-27(24)40-16-21-4-3-5-23(36-21)29(34-2)10-12-39-13-11-29/h3-9,14-15,26H,10-13,16H2,1H3,(H2,33,37,38)
• InChIKey: HWRVGGARVRMKOR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 100.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine?

The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine (CID 162480971) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine?

The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine is [C-]#[N+]C1(c2cccc(COc3nc(N)nc(-c4ccc(F)cc4)c3-c3cc(C)nc(C(F)F)c3)n2)CCOCC1.

What is the InChIKey of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine?

The InChIKey is HWRVGGARVRMKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-17-14-19(15-22(35-17)26(31)32)24-25(18-6-8-20(30)9-7-18)37-28(33)38-27(24)40-16-21-4-3-5-23(36-21)29(34-2)10-12-39-13-11-29/h3-9,14-15,26H,10-13,16H2,1H3,(H2,33,37,38).

What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine?

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine has a molecular weight of 546.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[[6-(4-isocyanooxan-4-yl)-2-pyridinyl]methoxy]pyrimidin-2-amine is sourced from PubChem (CID 162480971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).