(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C23H21ClFN5O3 — CID 44542075

IUPAC(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C23H21ClFN5O3/c1-3-21(31)30-8-4-5-19(30)23(32)29-18-10-14-17(11-20(18)33-2)26-12-27-22(14)28-13-6-7-16(25)15(24)9-13/h3,6-7,9-12,19H,1,4-5,8H2,2H3,(H,29,32)(H,26,27,28)/t19-/m0/s1
InChIKeyXPAHDSXWGOSPMF-IBGZPJMESA-N
MW469.90 g/mol
LogP4.29
Rot. Bonds6

About (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 44542075) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID44542075
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C23H21ClFN5O3/c1-3-21(31)30-8-4-5-19(30)23(32)29-18-10-14-17(11-20(18)33-2)26-12-27-22(14)28-13-6-7-16(25)15(24)9-13/h3,6-7,9-12,19H,1,4-5,8H2,2H3,(H,29,32)(H,26,27,28)/t19-/m0/s1
InChIKeyXPAHDSXWGOSPMF-IBGZPJMESA-N
XLogP4.29
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide 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 (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 44542075) is (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is XPAHDSXWGOSPMF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-3-21(31)30-8-4-5-19(30)23(32)29-18-10-14-17(11-20(18)33-2)26-12-27-22(14)28-13-6-7-16(25)15(24)9-13/h3,6-7,9-12,19H,1,4-5,8H2,2H3,(H,29,32)(H,26,27,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 469.90 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44542075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).