N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol

C29H31ClFN7O3 — CID 143471107

About N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol

N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol (PubChem CID 143471107) has the molecular formula C29H31ClFN7O3 and a molecular weight of 580.06 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol.

Molecular Properties

• Compound Name: N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol
• PubChem CID: 143471107
• Molecular Formula: C29H31ClFN7O3
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.22
• IUPAC Name: N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol
• SMILES: CCc1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.Cc1cc(O)cc(O)c1
• InChI: InChI=1S/C22H23ClFN7O.C7H8O2/c1-2-15-9-16(23)11-19(10-15)28-18-4-3-17(25-12-18)13-27-30-22-26-14-20(24)21(29-22)31-5-7-32-8-6-31;1-5-2-6(8)4-7(9)3-5/h3-4,9-14,28H,2,5-8H2,1H3,(H,26,29,30);2-4,8-9H,1H3/b27-13+
• InChIKey: RJWJQGLOMUHAQJ-LPUIDCEHSA-N
• XLogP: 5.66
• TPSA: 128.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol?

The IUPAC name of N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol (CID 143471107) is N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol.

What is the SMILES notation for N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol?

The canonical SMILES for N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol is CCc1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.Cc1cc(O)cc(O)c1.

What is the InChIKey of N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol?

The InChIKey is RJWJQGLOMUHAQJ-LPUIDCEHSA-N. The full InChI is InChI=1S/C22H23ClFN7O.C7H8O2/c1-2-15-9-16(23)11-19(10-15)28-18-4-3-17(25-12-18)13-27-30-22-26-14-20(24)21(29-22)31-5-7-32-8-6-31;1-5-2-6(8)4-7(9)3-5/h3-4,9-14,28H,2,5-8H2,1H3,(H,26,29,30);2-4,8-9H,1H3/b27-13+;.

What are the key properties of N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol?

N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol has a molecular weight of 580.06 g/mol, XLogP of 5.66, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol is sourced from PubChem (CID 143471107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).