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

C50H56ClF2N15O2S — CID 172944083

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

N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 172944083) has the molecular formula C50H56ClF2N15O2S and a molecular weight of 1004.62 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 172944083
• Molecular Formula: C50H56ClF2N15O2S
• Molecular Weight: 1004.62 g/mol
• Exact Mass: 1003.41
• IUPAC Name: N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: CC1CCN(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1.Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1C1CCCS1
• InChI: InChI=1S/C25H28ClFN8O.C25H28FN7OS/c1-17-6-7-35(16-17)23-5-4-18(12-21(23)26)31-20-3-2-19(28-13-20)14-30-33-25-29-15-22(27)24(32-25)34-8-10-36-11-9-34;1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33/h2-5,12-15,17,31H,6-11,16H2,1H3,(H,29,32,33);4-7,13-16,23,30H,2-3,8-12H2,1H3,(H,28,31,32)/b30-14+;29-15+
• InChIKey: DXBHQQONVOERIR-YWMOYSLVSA-N
• XLogP: 9.45
• TPSA: 178.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.62
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 172944083) is N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

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

The canonical SMILES for N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is CC1CCN(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1.Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1C1CCCS1.

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

The InChIKey is DXBHQQONVOERIR-YWMOYSLVSA-N. The full InChI is InChI=1S/C25H28ClFN8O.C25H28FN7OS/c1-17-6-7-35(16-17)23-5-4-18(12-21(23)26)31-20-3-2-19(28-13-20)14-30-33-25-29-15-22(27)24(32-25)34-8-10-36-11-9-34;1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33/h2-5,12-15,17,31H,6-11,16H2,1H3,(H,29,32,33);4-7,13-16,23,30H,2-3,8-12H2,1H3,(H,28,31,32)/b30-14+;29-15+.

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

N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 1004.62 g/mol, XLogP of 9.45, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[3-chloro-4-(3-methylpyrrolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 172944083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).