(2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C35H42N6O8 — CID 10078220

About (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

(2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 10078220) has the molecular formula C35H42N6O8 and a molecular weight of 674.76 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• PubChem CID: 10078220
• Molecular Formula: C35H42N6O8
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.31
• IUPAC Name: (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(/C(C)=N\OCc4ccccc4)cc3)c2cc1OCCCN1CCOCC1.N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C31H35N5O4.C4H7NO4/c1-23(35-40-21-24-7-4-3-5-8-24)25-9-11-26(12-10-25)34-31-27-19-30(29(37-2)20-28(27)32-22-33-31)39-16-6-13-36-14-17-38-18-15-36;5-2(4(8)9)1-3(6)7/h3-5,7-12,19-20,22H,6,13-18,21H2,1-2H3,(H,32,33,34);2H,1,5H2,(H,6,7)(H,8,9)/b35-23-;/t;2-/m.0/s1
• InChIKey: DFOCOVIEDOLPRA-XEZGHIDMSA-N
• XLogP: 4.30
• TPSA: 190.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The IUPAC name of (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 10078220) is (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(/C(C)=N\OCc4ccccc4)cc3)c2cc1OCCCN1CCOCC1.N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The InChIKey is DFOCOVIEDOLPRA-XEZGHIDMSA-N. The full InChI is InChI=1S/C31H35N5O4.C4H7NO4/c1-23(35-40-21-24-7-4-3-5-8-24)25-9-11-26(12-10-25)34-31-27-19-30(29(37-2)20-28(27)32-22-33-31)39-16-6-13-36-14-17-38-18-15-36;5-2(4(8)9)1-3(6)7/h3-5,7-12,19-20,22H,6,13-18,21H2,1-2H3,(H,32,33,34);2H,1,5H2,(H,6,7)(H,8,9)/b35-23-;/t;2-/m.0/s1.

What are the key properties of (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

(2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 674.76 g/mol, XLogP of 4.30, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 10078220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).