N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide

C31H31FN8O3 — CID 123499589

About N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide

N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide (PubChem CID 123499589) has the molecular formula C31H31FN8O3 and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
• PubChem CID: 123499589
• Molecular Formula: C31H31FN8O3
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.25
• IUPAC Name: N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
• SMILES: [H]/N=C/C(/C=N/C)c1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(NC(C)=O)cc4F)cc3)nc2c1
• InChI: InChI=1S/C31H31FN8O3/c1-19(41)35-24-8-10-27(26(32)16-24)38-31(42)36-23-6-3-20(4-7-23)29-37-28-15-21(22(17-33)18-34-2)5-9-25(28)30(39-29)40-11-13-43-14-12-40/h3-10,15-18,22,33H,11-14H2,1-2H3,(H,35,41)(H2,36,38,42)/b33-17+,34-18+
• InChIKey: ZOFRYCWMOYRTDE-WMFSDKRHSA-N
• XLogP: 5.31
• TPSA: 144.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?

The IUPAC name of N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide (CID 123499589) is N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide.

What is the SMILES notation for N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?

The canonical SMILES for N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide is [H]/N=C/C(/C=N/C)c1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(NC(C)=O)cc4F)cc3)nc2c1.

What is the InChIKey of N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?

The InChIKey is ZOFRYCWMOYRTDE-WMFSDKRHSA-N. The full InChI is InChI=1S/C31H31FN8O3/c1-19(41)35-24-8-10-27(26(32)16-24)38-31(42)36-23-6-3-20(4-7-23)29-37-28-15-21(22(17-33)18-34-2)5-9-25(28)30(39-29)40-11-13-43-14-12-40/h3-10,15-18,22,33H,11-14H2,1-2H3,(H,35,41)(H2,36,38,42)/b33-17+,34-18+.

What are the key properties of N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?

N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide has a molecular weight of 582.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[4-[7-(1-imino-3-methyliminopropan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 123499589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).