3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid

C23H25ClFN5O3 — CID 69048108

IUPAC3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(=O)O)CCCNC1
InChIInChI=1S/C23H25ClFN5O3/c1-30(23(22(31)32)7-4-8-26-12-23)11-14-9-15-18(10-19(14)33-2)27-13-28-21(15)29-17-6-3-5-16(24)20(17)25/h3,5-6,9-10,13,26H,4,7-8,11-12H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyXGVLPPZFXFDUMH-UHFFFAOYSA-N
MW473.94 g/mol
LogP3.81
Rot. Bonds7

About 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid

3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid (PubChem CID 69048108) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
PubChem CID69048108
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(=O)O)CCCNC1
InChIInChI=1S/C23H25ClFN5O3/c1-30(23(22(31)32)7-4-8-26-12-23)11-14-9-15-18(10-19(14)33-2)27-13-28-21(15)29-17-6-3-5-16(24)20(17)25/h3,5-6,9-10,13,26H,4,7-8,11-12H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyXGVLPPZFXFDUMH-UHFFFAOYSA-N
XLogP3.81
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid 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

ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide
CID 143086472
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(cyclopropylmethyl)piperidine-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-4-carboxamide
CID 160909883
3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide
CID 89316297
tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
CID 69047412
3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
CID 69283793
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide
CID 141260197
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid?
The IUPAC name of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid (CID 69048108) is 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(=O)O)CCCNC1.
What is the InChIKey of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid?
The InChIKey is XGVLPPZFXFDUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-30(23(22(31)32)7-4-8-26-12-23)11-14-9-15-18(10-19(14)33-2)27-13-28-21(15)29-17-6-3-5-16(24)20(17)25/h3,5-6,9-10,13,26H,4,7-8,11-12H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid?
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid has a molecular weight of 473.94 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid is sourced from PubChem (CID 69048108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).