(1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid

C27H30ClF3N5O5+ — CID 90881958

About (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid

(1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 90881958) has the molecular formula C27H30ClF3N5O5+ and a molecular weight of 597.01 g/mol. Its IUPAC name is (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid
• PubChem CID: 90881958
• Molecular Formula: C27H30ClF3N5O5+
• Molecular Weight: 597.01 g/mol
• Exact Mass: 596.19
• IUPAC Name: (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid
• SMILES: COc1cc2ncnc(Nc3cc(Cl)ccc3C[N@+]3(C(=O)C(F)(F)F)CCCC3C(=O)O)c2cc1OCCCCN
• InChI: InChI=1S/C27H29ClF3N5O5/c1-40-22-13-20-18(12-23(22)41-10-3-2-8-32)24(34-15-33-20)35-19-11-17(28)7-6-16(19)14-36(26(39)27(29,30)31)9-4-5-21(36)25(37)38/h6-7,11-13,15,21H,2-5,8-10,14,32H2,1H3,(H-,33,34,35,37,38)/p+1/t21?,36-/m1/s1
• InChIKey: CPAAGVZXWDLMDT-SAXFSBPLSA-O
• XLogP: 4.81
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid?

The IUPAC name of (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid (CID 90881958) is (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid.

What is the SMILES notation for (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid?

The canonical SMILES for (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid is COc1cc2ncnc(Nc3cc(Cl)ccc3C[N@+]3(C(=O)C(F)(F)F)CCCC3C(=O)O)c2cc1OCCCCN.

What is the InChIKey of (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid?

The InChIKey is CPAAGVZXWDLMDT-SAXFSBPLSA-O. The full InChI is InChI=1S/C27H29ClF3N5O5/c1-40-22-13-20-18(12-23(22)41-10-3-2-8-32)24(34-15-33-20)35-19-11-17(28)7-6-16(19)14-36(26(39)27(29,30)31)9-4-5-21(36)25(37)38/h6-7,11-13,15,21H,2-5,8-10,14,32H2,1H3,(H-,33,34,35,37,38)/p+1/t21?,36-/m1/s1.

What are the key properties of (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid?

(1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 597.01 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 90881958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).