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

C24H23ClFN9O — CID 58877374

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

N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877374) has the molecular formula C24H23ClFN9O and a molecular weight of 507.96 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 58877374
• Molecular Formula: C24H23ClFN9O
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: Cc1cn[nH]c1-c1ccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1Cl
• InChI: InChI=1S/C24H23ClFN9O/c1-15-11-29-33-22(15)19-5-4-16(10-20(19)25)31-18-3-2-17(27-12-18)13-30-34-24-28-14-21(26)23(32-24)35-6-8-36-9-7-35/h2-5,10-14,31H,6-9H2,1H3,(H,29,33)(H,28,32,34)/b30-13+
• InChIKey: FLWRVSJZKUNQHX-VVEOGCPPSA-N
• XLogP: 4.39
• TPSA: 116.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	4.39
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 N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58877374) is N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

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

The canonical SMILES for N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cn[nH]c1-c1ccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1Cl.

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

The InChIKey is FLWRVSJZKUNQHX-VVEOGCPPSA-N. The full InChI is InChI=1S/C24H23ClFN9O/c1-15-11-29-33-22(15)19-5-4-16(10-20(19)25)31-18-3-2-17(27-12-18)13-30-34-24-28-14-21(26)23(32-24)35-6-8-36-9-7-35/h2-5,10-14,31H,6-9H2,1H3,(H,29,33)(H,28,32,34)/b30-13+.

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

N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 507.96 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[3-chloro-4-(4-methyl-1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).