(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C27H30ClFN4O6 — CID 67238969

IUPAC(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C27H30ClFN4O6/c1-26(2,3)39-25(36)33-10-9-15(13-27(33,4)24(34)35)38-21-11-16-19(12-20(21)37-5)30-14-31-23(16)32-18-8-6-7-17(28)22(18)29/h6-8,11-12,14-15H,9-10,13H2,1-5H3,(H,34,35)(H,30,31,32)/t15-,27-/m1/s1
InChIKeyPHSQSWVOCRNGBA-YVORESIASA-N
MW561.01 g/mol
LogP5.80
Rot. Bonds6

About (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 67238969) has the molecular formula C27H30ClFN4O6 and a molecular weight of 561.01 g/mol. Its IUPAC name is (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
PubChem CID67238969
Molecular FormulaC27H30ClFN4O6
Molecular Weight561.01 g/mol
Exact Mass560.18
IUPAC Name(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C27H30ClFN4O6/c1-26(2,3)39-25(36)33-10-9-15(13-27(33,4)24(34)35)38-21-11-16-19(12-20(21)37-5)30-14-31-23(16)32-18-8-6-7-17(28)22(18)29/h6-8,11-12,14-15H,9-10,13H2,1-5H3,(H,34,35)(H,30,31,32)/t15-,27-/m1/s1
InChIKeyPHSQSWVOCRNGBA-YVORESIASA-N
XLogP5.80
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.01
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate
CID 67330422
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
[(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)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 11386930
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol
CID 143022492
[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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 67238969) is (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The InChIKey is PHSQSWVOCRNGBA-YVORESIASA-N. The full InChI is InChI=1S/C27H30ClFN4O6/c1-26(2,3)39-25(36)33-10-9-15(13-27(33,4)24(34)35)38-21-11-16-19(12-20(21)37-5)30-14-31-23(16)32-18-8-6-7-17(28)22(18)29/h6-8,11-12,14-15H,9-10,13H2,1-5H3,(H,34,35)(H,30,31,32)/t15-,27-/m1/s1.
What are the key properties of (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 561.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 67238969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).