ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde

C51H66F2N16O6 — CID 172973497

About ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde

ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde (PubChem CID 172973497) has the molecular formula C51H66F2N16O6 and a molecular weight of 1037.19 g/mol. Its IUPAC name is ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde
• PubChem CID: 172973497
• Molecular Formula: C51H66F2N16O6
• Molecular Weight: 1037.19 g/mol
• Exact Mass: 1036.53
• IUPAC Name: ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde
• SMILES: C.CCO.Fc1cnc(N/N=C/c2ccc(Nc3ccc(N4CCOCC4)cc3)cn2)nc1N1CCOCC1.NNc1ncc(F)c(N2CCOCC2)n1.O=Cc1ccc(Nc2ccc(N3CCOCC3)cc2)cn1
• InChI: InChI=1S/C24H27FN8O2.C16H17N3O2.C8H12FN5O.C2H6O.CH4/c25-22-17-27-24(30-23(22)33-9-13-35-14-10-33)31-28-16-19-1-2-20(15-26-19)29-18-3-5-21(6-4-18)32-7-11-34-12-8-32;20-12-15-2-1-14(11-17-15)18-13-3-5-16(6-4-13)19-7-9-21-10-8-19;9-6-5-11-8(13-10)12-7(6)14-1-3-15-4-2-14;1-2-3;/h1-6,15-17,29H,7-14H2,(H,27,30,31);1-6,11-12,18H,7-10H2;5H,1-4,10H2,(H,11,12,13);3H,2H2,1H3;1H4/b28-16+
• InChIKey: BVYCYWMNCAAKHW-SNAZUDHHSA-N
• XLogP: 5.72
• TPSA: 251.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.19
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde?

The IUPAC name of ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde (CID 172973497) is ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde.

What is the SMILES notation for ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde?

The canonical SMILES for ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde is C.CCO.Fc1cnc(N/N=C/c2ccc(Nc3ccc(N4CCOCC4)cc3)cn2)nc1N1CCOCC1.NNc1ncc(F)c(N2CCOCC2)n1.O=Cc1ccc(Nc2ccc(N3CCOCC3)cc2)cn1.

What is the InChIKey of ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde?

The InChIKey is BVYCYWMNCAAKHW-SNAZUDHHSA-N. The full InChI is InChI=1S/C24H27FN8O2.C16H17N3O2.C8H12FN5O.C2H6O.CH4/c25-22-17-27-24(30-23(22)33-9-13-35-14-10-33)31-28-16-19-1-2-20(15-26-19)29-18-3-5-21(6-4-18)32-7-11-34-12-8-32;20-12-15-2-1-14(11-17-15)18-13-3-5-16(6-4-13)19-7-9-21-10-8-19;9-6-5-11-8(13-10)12-7(6)14-1-3-15-4-2-14;1-2-3;/h1-6,15-17,29H,7-14H2,(H,27,30,31);1-6,11-12,18H,7-10H2;5H,1-4,10H2,(H,11,12,13);3H,2H2,1H3;1H4/b28-16+;;;;.

What are the key properties of ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde?

ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde has a molecular weight of 1037.19 g/mol, XLogP of 5.72, 13 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine;methane;5-(4-morpholin-4-ylanilino)pyridine-2-carbaldehyde is sourced from PubChem (CID 172973497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).