2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol

C25H28FN5O4 — CID 74943170

About 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol

2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol (PubChem CID 74943170) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol
• PubChem CID: 74943170
• Molecular Formula: C25H28FN5O4
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.21
• IUPAC Name: 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol
• SMILES: COc1cccc(-c2cc(F)ccc2C2CC(=NOCC(CO)CO)c3c(C)nc(N)nc3C2)n1
• InChI: InChI=1S/C25H28FN5O4/c1-14-24-21(30-25(27)28-14)8-16(9-22(24)31-35-13-15(11-32)12-33)18-7-6-17(26)10-19(18)20-4-3-5-23(29-20)34-2/h3-7,10,15-16,32-33H,8-9,11-13H2,1-2H3,(H2,27,28,30)
• InChIKey: ZPJMNEAEYWZTHH-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 135.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol?

The IUPAC name of 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol (CID 74943170) is 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol.

What is the SMILES notation for 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol?

The canonical SMILES for 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol is COc1cccc(-c2cc(F)ccc2C2CC(=NOCC(CO)CO)c3c(C)nc(N)nc3C2)n1.

What is the InChIKey of 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol?

The InChIKey is ZPJMNEAEYWZTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-14-24-21(30-25(27)28-14)8-16(9-22(24)31-35-13-15(11-32)12-33)18-7-6-17(26)10-19(18)20-4-3-5-23(29-20)34-2/h3-7,10,15-16,32-33H,8-9,11-13H2,1-2H3,(H2,27,28,30).

What are the key properties of 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol?

2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol has a molecular weight of 481.53 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol is sourced from PubChem (CID 74943170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).