(2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide

C22H24ClFN5O2+ — CID 87782049

IUPAC(2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N+]1(C)CCC[C@@H]1C(N)=O
InChIInChI=1S/C22H23ClFN5O2/c1-29(7-3-4-19(29)21(25)30)11-13-8-15-18(10-20(13)31-2)26-12-27-22(15)28-14-5-6-17(24)16(23)9-14/h5-6,8-10,12,19H,3-4,7,11H2,1-2H3,(H2-,25,26,27,28,30)/p+1/t19-,29?/m1/s1
InChIKeyNZIDLSXBLKFYJR-COBFLCELSA-O
MW444.92 g/mol
LogP3.77
Rot. Bonds6

About (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide

(2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87782049) has the molecular formula C22H24ClFN5O2+ and a molecular weight of 444.92 g/mol. Its IUPAC name is (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide
PubChem CID87782049
Molecular FormulaC22H24ClFN5O2+
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name(2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N+]1(C)CCC[C@@H]1C(N)=O
InChIInChI=1S/C22H23ClFN5O2/c1-29(7-3-4-19(29)21(25)30)11-13-8-15-18(10-20(13)31-2)26-12-27-22(15)28-14-5-6-17(24)16(23)9-14/h5-6,8-10,12,19H,3-4,7,11H2,1-2H3,(H2-,25,26,27,28,30)/p+1/t19-,29?/m1/s1
InChIKeyNZIDLSXBLKFYJR-COBFLCELSA-O
XLogP3.77
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-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

Related Compounds

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
CID 158629687
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate
CID 163197421
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide (CID 87782049) is (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N+]1(C)CCC[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is NZIDLSXBLKFYJR-COBFLCELSA-O. The full InChI is InChI=1S/C22H23ClFN5O2/c1-29(7-3-4-19(29)21(25)30)11-13-8-15-18(10-20(13)31-2)26-12-27-22(15)28-14-5-6-17(24)16(23)9-14/h5-6,8-10,12,19H,3-4,7,11H2,1-2H3,(H2-,25,26,27,28,30)/p+1/t19-,29?/m1/s1.
What are the key properties of (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide?
(2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-1-methylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87782049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).