(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide

C42H43Cl2F2N9O5 — CID 87764926

IUPAC(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide
SMILESCC/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.CCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@H](C)C(=O)O
InChIInChI=1S/C21H21ClFN5O2.C21H22ClFN4O3/c1-4-24-12(2)21(29)25-10-13-8-14-17(9-18(13)30-3)26-11-27-20(14)28-16-7-5-6-15(22)19(16)23;1-4-27(12(2)21(28)29)10-13-8-14-17(9-18(13)30-3)24-11-25-20(14)26-16-7-5-6-15(22)19(16)23/h5-9,11H,4,10H2,1-3H3,(H,25,29)(H,26,27,28);5-9,11-12H,4,10H2,1-3H3,(H,28,29)(H,24,25,26)/b24-12+;/t;12-/m.1/s1
InChIKeyCLMSSDFELRSEBY-RVPQWNPJSA-N
MW862.77 g/mol
LogP8.74
Rot. Bonds15

About (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide

(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide (PubChem CID 87764926) has the molecular formula C42H43Cl2F2N9O5 and a molecular weight of 862.77 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide
PubChem CID87764926
Molecular FormulaC42H43Cl2F2N9O5
Molecular Weight862.77 g/mol
Exact Mass861.27
IUPAC Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide
SMILESCC/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.CCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@H](C)C(=O)O
InChIInChI=1S/C21H21ClFN5O2.C21H22ClFN4O3/c1-4-24-12(2)21(29)25-10-13-8-14-17(9-18(13)30-3)26-11-27-20(14)28-16-7-5-6-15(22)19(16)23;1-4-27(12(2)21(28)29)10-13-8-14-17(9-18(13)30-3)24-11-25-20(14)26-16-7-5-6-15(22)19(16)23/h5-9,11H,4,10H2,1-3H3,(H,25,29)(H,26,27,28);5-9,11-12H,4,10H2,1-3H3,(H,28,29)(H,24,25,26)/b24-12+;/t;12-/m.1/s1
InChIKeyCLMSSDFELRSEBY-RVPQWNPJSA-N
XLogP8.74
TPSA176.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.77
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide 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-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide?
The IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide (CID 87764926) is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide.
What is the SMILES notation for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide?
The canonical SMILES for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide is CC/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.CCN(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-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide?
The InChIKey is CLMSSDFELRSEBY-RVPQWNPJSA-N. The full InChI is InChI=1S/C21H21ClFN5O2.C21H22ClFN4O3/c1-4-24-12(2)21(29)25-10-13-8-14-17(9-18(13)30-3)26-11-27-20(14)28-16-7-5-6-15(22)19(16)23;1-4-27(12(2)21(28)29)10-13-8-14-17(9-18(13)30-3)24-11-25-20(14)26-16-7-5-6-15(22)19(16)23/h5-9,11H,4,10H2,1-3H3,(H,25,29)(H,26,27,28);5-9,11-12H,4,10H2,1-3H3,(H,28,29)(H,24,25,26)/b24-12+;/t;12-/m.1/s1.
What are the key properties of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide?
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide has a molecular weight of 862.77 g/mol, XLogP of 8.74, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-ethyliminopropanamide is sourced from PubChem (CID 87764926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).