[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate

C23H21ClF4N4O4 — CID 134271552

IUPAC[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC(=O)N1CCC(COC(F)F)CC1
InChIInChI=1S/C23H21ClF4N4O4/c1-34-17-9-16-13(21(30-11-29-16)31-15-3-2-14(25)19(24)20(15)26)8-18(17)36-23(33)32-6-4-12(5-7-32)10-35-22(27)28/h2-3,8-9,11-12,22H,4-7,10H2,1H3,(H,29,30,31)
InChIKeyYASKMRRXUKOGMS-UHFFFAOYSA-N
MW528.89 g/mol
LogP5.76
Rot. Bonds7

About [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate

[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate (PubChem CID 134271552) has the molecular formula C23H21ClF4N4O4 and a molecular weight of 528.89 g/mol. Its IUPAC name is [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate
PubChem CID134271552
Molecular FormulaC23H21ClF4N4O4
Molecular Weight528.89 g/mol
Exact Mass528.12
IUPAC Name[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC(=O)N1CCC(COC(F)F)CC1
InChIInChI=1S/C23H21ClF4N4O4/c1-34-17-9-16-13(21(30-11-29-16)31-15-3-2-14(25)19(24)20(15)26)8-18(17)36-23(33)32-6-4-12(5-7-32)10-35-22(27)28/h2-3,8-9,11-12,22H,4-7,10H2,1H3,(H,29,30,31)
InChIKeyYASKMRRXUKOGMS-UHFFFAOYSA-N
XLogP5.76
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
[4-(2,4-difluoro-3-methylanilino)-7-methoxyquinazolin-6-yl] (3R)-3-(difluoromethoxy)pyrrolidine-1-carboxylate
CID 134271520
2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 11421816
(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59404865
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
CID 90788962
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid
CID 69229794
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11215409
(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol
CID 141243696

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate?
The IUPAC name of [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate (CID 134271552) is [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC(=O)N1CCC(COC(F)F)CC1.
What is the InChIKey of [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate?
The InChIKey is YASKMRRXUKOGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N4O4/c1-34-17-9-16-13(21(30-11-29-16)31-15-3-2-14(25)19(24)20(15)26)8-18(17)36-23(33)32-6-4-12(5-7-32)10-35-22(27)28/h2-3,8-9,11-12,22H,4-7,10H2,1H3,(H,29,30,31).
What are the key properties of [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate?
[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate has a molecular weight of 528.89 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 134271552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).