5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C24H21F4N9O — CID 58876699

About 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58876699) has the molecular formula C24H21F4N9O and a molecular weight of 527.49 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 58876699
• Molecular Formula: C24H21F4N9O
• Molecular Weight: 527.49 g/mol
• Exact Mass: 527.18
• IUPAC Name: 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccn[nH]4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C24H21F4N9O/c25-20-14-30-23(34-22(20)37-7-9-38-10-8-37)36-32-13-16-1-2-17(12-29-16)33-15-3-4-18(21-5-6-31-35-21)19(11-15)24(26,27)28/h1-6,11-14,33H,7-10H2,(H,31,35)(H,30,34,36)/b32-13+
• InChIKey: PCJNBDYMTRJBCK-JJKQSNDFSA-N
• XLogP: 4.45
• TPSA: 116.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58876699) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccn[nH]4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.

What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is PCJNBDYMTRJBCK-JJKQSNDFSA-N. The full InChI is InChI=1S/C24H21F4N9O/c25-20-14-30-23(34-22(20)37-7-9-38-10-8-37)36-32-13-16-1-2-17(12-29-16)33-15-3-4-18(21-5-6-31-35-21)19(11-15)24(26,27)28/h1-6,11-14,33H,7-10H2,(H,31,35)(H,30,34,36)/b32-13+.

What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 527.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-(1H-pyrazol-5-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58876699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).