N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide

C30H30FN9O3 — CID 123353358

About N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide

N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide (PubChem CID 123353358) has the molecular formula C30H30FN9O3 and a molecular weight of 583.63 g/mol. Its IUPAC name is N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide
• PubChem CID: 123353358
• Molecular Formula: C30H30FN9O3
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide
• SMILES: C/N=C/C(=CN)c1cnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(NC(C)=O)c(F)c4)cc3)nc2c1
• InChI: InChI=1S/C30H30FN9O3/c1-18(41)35-25-8-7-23(14-24(25)31)37-30(42)36-22-5-3-19(4-6-22)28-38-26-13-20(21(15-32)16-33-2)17-34-27(26)29(39-28)40-9-11-43-12-10-40/h3-8,13-17H,9-12,32H2,1-2H3,(H,35,41)(H2,36,37,42)/b21-15?,33-16+
• InChIKey: QTTMEOBNAYARAO-WVRPRZMCSA-N
• XLogP: 4.27
• TPSA: 159.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide?

The IUPAC name of N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide (CID 123353358) is N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide.

What is the SMILES notation for N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide?

The canonical SMILES for N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide is C/N=C/C(=CN)c1cnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(NC(C)=O)c(F)c4)cc3)nc2c1.

What is the InChIKey of N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide?

The InChIKey is QTTMEOBNAYARAO-WVRPRZMCSA-N. The full InChI is InChI=1S/C30H30FN9O3/c1-18(41)35-25-8-7-23(14-24(25)31)37-30(42)36-22-5-3-19(4-6-22)28-38-26-13-20(21(15-32)16-33-2)17-34-27(26)29(39-28)40-9-11-43-12-10-40/h3-8,13-17H,9-12,32H2,1-2H3,(H,35,41)(H2,36,37,42)/b21-15?,33-16+.

What are the key properties of N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide?

N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide has a molecular weight of 583.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide is sourced from PubChem (CID 123353358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).