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

C24H26FN5O4 — CID 91243407

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

(2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol (PubChem CID 91243407) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is (2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol
• PubChem CID: 91243407
• Molecular Formula: C24H26FN5O4
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.20
• IUPAC Name: (2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol
• SMILES: COc1cccc(-c2cc(F)ccc2[C@H]2CC(=NOC[C@@H](O)CO)c3c(C)nc(N)nc3C2)n1
• InChI: InChI=1S/C24H26FN5O4/c1-13-23-20(29-24(26)27-13)8-14(9-21(23)30-34-12-16(32)11-31)17-7-6-15(25)10-18(17)19-4-3-5-22(28-19)33-2/h3-7,10,14,16,31-32H,8-9,11-12H2,1-2H3,(H2,26,27,29)/t14-,16+/m1/s1
• InChIKey: PQXCCRWYDCPPOY-ZBFHGGJFSA-N
• XLogP: 2.38
• TPSA: 135.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	2.38
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 (2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol?

The IUPAC name of (2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol (CID 91243407) is (2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol.

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

The canonical SMILES for (2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol is COc1cccc(-c2cc(F)ccc2[C@H]2CC(=NOC[C@@H](O)CO)c3c(C)nc(N)nc3C2)n1.

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

The InChIKey is PQXCCRWYDCPPOY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-13-23-20(29-24(26)27-13)8-14(9-21(23)30-34-12-16(32)11-31)17-7-6-15(25)10-18(17)19-4-3-5-22(28-19)33-2/h3-7,10,14,16,31-32H,8-9,11-12H2,1-2H3,(H2,26,27,29)/t14-,16+/m1/s1.

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

(2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol has a molecular weight of 467.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol is sourced from PubChem (CID 91243407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).