[[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium

C24H29F4N8O+ — CID 143727702

About [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium

[[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium (PubChem CID 143727702) has the molecular formula C24H29F4N8O+ and a molecular weight of 521.54 g/mol. Its IUPAC name is [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium.

Molecular Properties

• Compound Name: [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium
• PubChem CID: 143727702
• Molecular Formula: C24H29F4N8O+
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium
• SMILES: Cc1cc(Nc2cc(N(C)C)cc(C(F)(F)F)c2)cnc1CN[NH2+]c1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C24H28F4N8O/c1-15-8-18(32-17-9-16(24(26,27)28)10-19(11-17)35(2)3)12-29-21(15)14-31-34-23-30-13-20(25)22(33-23)36-4-6-37-7-5-36/h8-13,31-32H,4-7,14H2,1-3H3,(H,30,33,34)/p+1
• InChIKey: SQDJFAAEJAICHK-UHFFFAOYSA-O
• XLogP: 2.88
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium?

The IUPAC name of [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium (CID 143727702) is [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium.

What is the SMILES notation for [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium?

The canonical SMILES for [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium is Cc1cc(Nc2cc(N(C)C)cc(C(F)(F)F)c2)cnc1CN[NH2+]c1ncc(F)c(N2CCOCC2)n1.

What is the InChIKey of [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium?

The InChIKey is SQDJFAAEJAICHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28F4N8O/c1-15-8-18(32-17-9-16(24(26,27)28)10-19(11-17)35(2)3)12-29-21(15)14-31-34-23-30-13-20(25)22(33-23)36-4-6-37-7-5-36/h8-13,31-32H,4-7,14H2,1-3H3,(H,30,33,34)/p+1.

What are the key properties of [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium?

[[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium has a molecular weight of 521.54 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methylamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium is sourced from PubChem (CID 143727702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).