(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide

C46H51Cl2F2N9O7 — CID 87673285

IUPAC(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide
SMILESCOC[C@H](C)/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.COC[C@H](C)N(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@H](C)C(=O)O
InChIInChI=1S/C23H25ClFN5O3.C23H26ClFN4O4/c1-13(11-32-3)29-14(2)23(31)26-10-15-8-16-19(9-20(15)33-4)27-12-28-22(16)30-18-7-5-6-17(24)21(18)25;1-13(11-32-3)29(14(2)23(30)31)10-15-8-16-19(9-20(15)33-4)26-12-27-22(16)28-18-7-5-6-17(24)21(18)25/h5-9,12-13H,10-11H2,1-4H3,(H,26,31)(H,27,28,30);5-9,12-14H,10-11H2,1-4H3,(H,30,31)(H,26,27,28)/b29-14+;/t13-;13-,14+/m00/s1
InChIKeyAICCWHITQOEBEN-OKLIITJUSA-N
MW950.87 g/mol
LogP8.77
Rot. Bonds19

About (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide

(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide (PubChem CID 87673285) has the molecular formula C46H51Cl2F2N9O7 and a molecular weight of 950.87 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide
PubChem CID87673285
Molecular FormulaC46H51Cl2F2N9O7
Molecular Weight950.87 g/mol
Exact Mass949.33
IUPAC Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide
SMILESCOC[C@H](C)/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.COC[C@H](C)N(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@H](C)C(=O)O
InChIInChI=1S/C23H25ClFN5O3.C23H26ClFN4O4/c1-13(11-32-3)29-14(2)23(31)26-10-15-8-16-19(9-20(15)33-4)27-12-28-22(16)30-18-7-5-6-17(24)21(18)25;1-13(11-32-3)29(14(2)23(30)31)10-15-8-16-19(9-20(15)33-4)26-12-27-22(16)28-18-7-5-6-17(24)21(18)25/h5-9,12-13H,10-11H2,1-4H3,(H,26,31)(H,27,28,30);5-9,12-14H,10-11H2,1-4H3,(H,30,31)(H,26,27,28)/b29-14+;/t13-;13-,14+/m00/s1
InChIKeyAICCWHITQOEBEN-OKLIITJUSA-N
XLogP8.77
TPSA194.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.87
LogP ≤ 58.77
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-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide?
The IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide (CID 87673285) is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide.
What is the SMILES notation for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide?
The canonical SMILES for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide is COC[C@H](C)/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.COC[C@H](C)N(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide?
The InChIKey is AICCWHITQOEBEN-OKLIITJUSA-N. The full InChI is InChI=1S/C23H25ClFN5O3.C23H26ClFN4O4/c1-13(11-32-3)29-14(2)23(31)26-10-15-8-16-19(9-20(15)33-4)27-12-28-22(16)30-18-7-5-6-17(24)21(18)25;1-13(11-32-3)29(14(2)23(30)31)10-15-8-16-19(9-20(15)33-4)26-12-27-22(16)28-18-7-5-6-17(24)21(18)25/h5-9,12-13H,10-11H2,1-4H3,(H,26,31)(H,27,28,30);5-9,12-14H,10-11H2,1-4H3,(H,30,31)(H,26,27,28)/b29-14+;/t13-;13-,14+/m00/s1.
What are the key properties of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide?
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide has a molecular weight of 950.87 g/mol, XLogP of 8.77, 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-[(2S)-1-methoxypropan-2-yl]amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-[(2S)-1-methoxypropan-2-yl]iminopropanamide is sourced from PubChem (CID 87673285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).