(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide

C50H57Cl2F2N11O5 — CID 87766003

IUPAC(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN1CCCC1)[C@H](C)C(=O)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)/C(C)=N/CCN1CCCC1
InChIInChI=1S/C25H28ClFN6O2.C25H29ClFN5O3/c1-16(28-8-11-33-9-3-4-10-33)25(34)29-14-17-12-18-21(13-22(17)35-2)30-15-31-24(18)32-20-7-5-6-19(26)23(20)27;1-16(25(33)34)32(11-10-31-8-3-4-9-31)14-17-12-18-21(13-22(17)35-2)28-15-29-24(18)30-20-7-5-6-19(26)23(20)27/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3,(H,29,34)(H,30,31,32);5-7,12-13,15-16H,3-4,8-11,14H2,1-2H3,(H,33,34)(H,28,29,30)/b28-16+;/t;16-/m.1/s1
InChIKeyCIOFORFHMDFTRY-ZMWIGNPVSA-N
MW1000.98 g/mol
LogP8.89
Rot. Bonds19

About (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide

(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide (PubChem CID 87766003) has the molecular formula C50H57Cl2F2N11O5 and a molecular weight of 1000.98 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide
PubChem CID87766003
Molecular FormulaC50H57Cl2F2N11O5
Molecular Weight1000.98 g/mol
Exact Mass999.39
IUPAC Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN1CCCC1)[C@H](C)C(=O)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)/C(C)=N/CCN1CCCC1
InChIInChI=1S/C25H28ClFN6O2.C25H29ClFN5O3/c1-16(28-8-11-33-9-3-4-10-33)25(34)29-14-17-12-18-21(13-22(17)35-2)30-15-31-24(18)32-20-7-5-6-19(26)23(20)27;1-16(25(33)34)32(11-10-31-8-3-4-9-31)14-17-12-18-21(13-22(17)35-2)28-15-29-24(18)30-20-7-5-6-19(26)23(20)27/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3,(H,29,34)(H,30,31,32);5-7,12-13,15-16H,3-4,8-11,14H2,1-2H3,(H,33,34)(H,28,29,30)/b28-16+;/t;16-/m.1/s1
InChIKeyCIOFORFHMDFTRY-ZMWIGNPVSA-N
XLogP8.89
TPSA182.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.98
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide?
The IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide (CID 87766003) is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide.
What is the SMILES notation for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide?
The canonical SMILES for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN1CCCC1)[C@H](C)C(=O)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)/C(C)=N/CCN1CCCC1.
What is the InChIKey of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide?
The InChIKey is CIOFORFHMDFTRY-ZMWIGNPVSA-N. The full InChI is InChI=1S/C25H28ClFN6O2.C25H29ClFN5O3/c1-16(28-8-11-33-9-3-4-10-33)25(34)29-14-17-12-18-21(13-22(17)35-2)30-15-31-24(18)32-20-7-5-6-19(26)23(20)27;1-16(25(33)34)32(11-10-31-8-3-4-9-31)14-17-12-18-21(13-22(17)35-2)28-15-29-24(18)30-20-7-5-6-19(26)23(20)27/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3,(H,29,34)(H,30,31,32);5-7,12-13,15-16H,3-4,8-11,14H2,1-2H3,(H,33,34)(H,28,29,30)/b28-16+;/t;16-/m.1/s1.
What are the key properties of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide?
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide has a molecular weight of 1000.98 g/mol, XLogP of 8.89, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-pyrrolidin-1-ylethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-pyrrolidin-1-ylethylimino)propanamide is sourced from PubChem (CID 87766003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).