[(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium

C24H28ClFN9O+ — CID 143430911

About [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium

[(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium (PubChem CID 143430911) has the molecular formula C24H28ClFN9O+ and a molecular weight of 513.00 g/mol. Its IUPAC name is [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium.

Molecular Properties

• Compound Name: [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium
• PubChem CID: 143430911
• Molecular Formula: C24H28ClFN9O+
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.21
• IUPAC Name: [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium
• SMILES: Cc1cc(Nc2ccc(/C=N/[NH2+]c3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1C1CNNC1
• InChI: InChI=1S/C24H27ClFN9O/c1-15-8-19(9-20(25)22(15)16-10-29-30-11-16)32-18-3-2-17(27-12-18)13-31-34-24-28-14-21(26)23(33-24)35-4-6-36-7-5-35/h2-3,8-9,12-14,16,29-30,32H,4-7,10-11H2,1H3,(H,28,33,34)/p+1/b31-13+
• InChIKey: WAWLJURGXVQHCA-IURWMYGYSA-O
• XLogP: 1.97
• TPSA: 116.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium?

The IUPAC name of [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium (CID 143430911) is [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium.

What is the SMILES notation for [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium?

The canonical SMILES for [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium is Cc1cc(Nc2ccc(/C=N/[NH2+]c3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1C1CNNC1.

What is the InChIKey of [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium?

The InChIKey is WAWLJURGXVQHCA-IURWMYGYSA-O. The full InChI is InChI=1S/C24H27ClFN9O/c1-15-8-19(9-20(25)22(15)16-10-29-30-11-16)32-18-3-2-17(27-12-18)13-31-34-24-28-14-21(26)23(33-24)35-4-6-36-7-5-35/h2-3,8-9,12-14,16,29-30,32H,4-7,10-11H2,1H3,(H,28,33,34)/p+1/b31-13+.

What are the key properties of [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium?

[(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium has a molecular weight of 513.00 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[5-(3-chloro-5-methyl-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azanium is sourced from PubChem (CID 143430911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).