ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol

C28H34FN5O2 — CID 144744990

About ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol

ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol (PubChem CID 144744990) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol.

Molecular Properties

• Compound Name: ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol
• PubChem CID: 144744990
• Molecular Formula: C28H34FN5O2
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.27
• IUPAC Name: ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol
• SMILES: C=C/C=N/C(=C(C)C)C(O)c1cc(-c2ncnc3cc(N4CCOCC4)cnc23)c(F)cc1C.CC
• InChI: InChI=1S/C26H28FN5O2.C2H6/c1-5-6-28-23(16(2)3)26(33)19-13-20(21(27)11-17(19)4)24-25-22(30-15-31-24)12-18(14-29-25)32-7-9-34-10-8-32;1-2/h5-6,11-15,26,33H,1,7-10H2,2-4H3;1-2H3/b28-6+
• InChIKey: AYMZWDZTWXSHAR-FUVKFKNKSA-N
• XLogP: 5.59
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol?

The IUPAC name of ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol (CID 144744990) is ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol.

What is the SMILES notation for ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol?

The canonical SMILES for ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol is C=C/C=N/C(=C(C)C)C(O)c1cc(-c2ncnc3cc(N4CCOCC4)cnc23)c(F)cc1C.CC.

What is the InChIKey of ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol?

The InChIKey is AYMZWDZTWXSHAR-FUVKFKNKSA-N. The full InChI is InChI=1S/C26H28FN5O2.C2H6/c1-5-6-28-23(16(2)3)26(33)19-13-20(21(27)11-17(19)4)24-25-22(30-15-31-24)12-18(14-29-25)32-7-9-34-10-8-32;1-2/h5-6,11-15,26,33H,1,7-10H2,2-4H3;1-2H3/b28-6+;.

What are the key properties of ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol?

ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol has a molecular weight of 491.61 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol is sourced from PubChem (CID 144744990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).