(2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide

C36H44ClFN7O5+ — CID 130334677

About (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide

(2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide (PubChem CID 130334677) has the molecular formula C36H44ClFN7O5+ and a molecular weight of 709.24 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide
• PubChem CID: 130334677
• Molecular Formula: C36H44ClFN7O5+
• Molecular Weight: 709.24 g/mol
• Exact Mass: 708.31
• IUPAC Name: (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide
• SMILES: COc1cc2c(cc1OCCCN1CCOCC1)c(Nc1ccc(F)c(Cl)c1)nc[n+]2Cc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1
• InChI: InChI=1S/C36H43ClFN7O5/c1-24(5-3-12-40-36(39)47)35(46)43-26-8-6-25(7-9-26)22-45-23-41-34(42-27-10-11-30(38)29(37)19-27)28-20-33(32(48-2)21-31(28)45)50-16-4-13-44-14-17-49-18-15-44/h6-11,19-21,23-24H,3-5,12-18,22H2,1-2H3,(H4,39,40,43,46,47)/p+1/t24-/m0/s1
• InChIKey: VGXFZFQTOSRHSG-DEOSSOPVSA-O
• XLogP: 5.24
• TPSA: 143.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.24
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide (CID 130334677) is (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide is COc1cc2c(cc1OCCCN1CCOCC1)c(Nc1ccc(F)c(Cl)c1)nc[n+]2Cc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1.

What is the InChIKey of (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide?

The InChIKey is VGXFZFQTOSRHSG-DEOSSOPVSA-O. The full InChI is InChI=1S/C36H43ClFN7O5/c1-24(5-3-12-40-36(39)47)35(46)43-26-8-6-25(7-9-26)22-45-23-41-34(42-27-10-11-30(38)29(37)19-27)28-20-33(32(48-2)21-31(28)45)50-16-4-13-44-14-17-49-18-15-44/h6-11,19-21,23-24H,3-5,12-18,22H2,1-2H3,(H4,39,40,43,46,47)/p+1/t24-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide?

(2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide has a molecular weight of 709.24 g/mol, XLogP of 5.24, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide is sourced from PubChem (CID 130334677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).