(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C28H21Cl2N7O2S — CID 72544014

IUPAC(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccnc1Cl
InChIInChI=1S/C28H21Cl2N7O2S/c29-17-5-1-6-18(13-17)34-25-20-14-19(8-9-21(20)32-15-33-25)35-26(38)22-7-3-11-37(22)28-36-27(39)23(40-28)12-16-4-2-10-31-24(16)30/h1-2,4-6,8-10,12-15,22H,3,7,11H2,(H,35,38)(H,32,33,34)/b23-12+/t22-/m0/s1
InChIKeyWLAYFSYGEAPARC-HPARJBSBSA-N
MW590.50 g/mol
LogP6.15
Rot. Bonds5

About (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 72544014) has the molecular formula C28H21Cl2N7O2S and a molecular weight of 590.50 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID72544014
Molecular FormulaC28H21Cl2N7O2S
Molecular Weight590.50 g/mol
Exact Mass589.09
IUPAC Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccnc1Cl
InChIInChI=1S/C28H21Cl2N7O2S/c29-17-5-1-6-18(13-17)34-25-20-14-19(8-9-21(20)32-15-33-25)35-26(38)22-7-3-11-37(22)28-36-27(39)23(40-28)12-16-4-2-10-31-24(16)30/h1-2,4-6,8-10,12-15,22H,3,7,11H2,(H,35,38)(H,32,33,34)/b23-12+/t22-/m0/s1
InChIKeyWLAYFSYGEAPARC-HPARJBSBSA-N
XLogP6.15
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 72544014) is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccnc1Cl.
What is the InChIKey of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is WLAYFSYGEAPARC-HPARJBSBSA-N. The full InChI is InChI=1S/C28H21Cl2N7O2S/c29-17-5-1-6-18(13-17)34-25-20-14-19(8-9-21(20)32-15-33-25)35-26(38)22-7-3-11-37(22)28-36-27(39)23(40-28)12-16-4-2-10-31-24(16)30/h1-2,4-6,8-10,12-15,22H,3,7,11H2,(H,35,38)(H,32,33,34)/b23-12+/t22-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 590.50 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72544014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).