(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide

C21H21ClFN5O3 — CID 87839175

IUPAC(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1ONC(=O)[C@H]1CCCN1C
InChIInChI=1S/C21H21ClFN5O3/c1-28-8-4-7-16(28)21(29)27-31-18-9-12-15(10-17(18)30-2)24-11-25-20(12)26-14-6-3-5-13(22)19(14)23/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,27,29)(H,24,25,26)/t16-/m1/s1
InChIKeyPLJCQWRSGAZINV-MRXNPFEDSA-N
MW445.88 g/mol
LogP3.68
Rot. Bonds6

About (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide

(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide (PubChem CID 87839175) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
PubChem CID87839175
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1ONC(=O)[C@H]1CCCN1C
InChIInChI=1S/C21H21ClFN5O3/c1-28-8-4-7-16(28)21(29)27-31-18-9-12-15(10-17(18)30-2)24-11-25-20(12)26-14-6-3-5-13(22)19(14)23/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,27,29)(H,24,25,26)/t16-/m1/s1
InChIKeyPLJCQWRSGAZINV-MRXNPFEDSA-N
XLogP3.68
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-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

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 78160628
(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide
CID 143731447
[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
CID 67370843
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 11386633
(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide
CID 58815439

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide (CID 87839175) is (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1ONC(=O)[C@H]1CCCN1C.
What is the InChIKey of (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide?
The InChIKey is PLJCQWRSGAZINV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-28-8-4-7-16(28)21(29)27-31-18-9-12-15(10-17(18)30-2)24-11-25-20(12)26-14-6-3-5-13(22)19(14)23/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,27,29)(H,24,25,26)/t16-/m1/s1.
What are the key properties of (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide?
(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87839175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).