2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate

C28H32ClF2N5O4 — CID 11421816

IUPAC2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCCC2)CC1
InChIInChI=1S/C28H32ClF2N5O4/c1-38-23-16-22-19(27(33-17-32-22)34-21-6-5-20(30)25(29)26(21)31)15-24(23)40-18-7-11-36(12-8-18)28(37)39-14-13-35-9-3-2-4-10-35/h5-6,15-18H,2-4,7-14H2,1H3,(H,32,33,34)
InChIKeyMGTBTQYQBPWHRY-UHFFFAOYSA-N
MW576.04 g/mol
LogP5.78
Rot. Bonds8

About 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate

2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 11421816) has the molecular formula C28H32ClF2N5O4 and a molecular weight of 576.04 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID11421816
Molecular FormulaC28H32ClF2N5O4
Molecular Weight576.04 g/mol
Exact Mass575.21
IUPAC Name2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCCC2)CC1
InChIInChI=1S/C28H32ClF2N5O4/c1-38-23-16-22-19(27(33-17-32-22)34-21-6-5-20(30)25(29)26(21)31)15-24(23)40-18-7-11-36(12-8-18)28(37)39-14-13-35-9-3-2-4-10-35/h5-6,15-18H,2-4,7-14H2,1H3,(H,32,33,34)
InChIKeyMGTBTQYQBPWHRY-UHFFFAOYSA-N
XLogP5.78
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.04
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
2-morpholin-4-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 11215112
(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59404865
tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 155266998
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-propoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404877
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
CID 90788962
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25126087
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid
CID 69229794
(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
CID 59404851
[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134271552

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 11421816) is 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)OCCN2CCCCC2)CC1.
What is the InChIKey of 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is MGTBTQYQBPWHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N5O4/c1-38-23-16-22-19(27(33-17-32-22)34-21-6-5-20(30)25(29)26(21)31)15-24(23)40-18-7-11-36(12-8-18)28(37)39-14-13-35-9-3-2-4-10-35/h5-6,15-18H,2-4,7-14H2,1H3,(H,32,33,34).
What are the key properties of 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 576.04 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11421816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).