[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C52H56Cl2F2N10O8 — CID 87556550

IUPAC[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CC3CC2CO3)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CCOC(C)C2)CC1
InChIInChI=1S/C26H27ClFN5O4.C26H29ClFN5O4/c1-35-23-11-22-19(25(30-14-29-22)31-15-2-3-21(28)20(27)8-15)10-24(23)37-17-4-6-32(7-5-17)26(34)33-12-18-9-16(33)13-36-18;1-16-14-33(9-10-36-16)26(34)32-7-5-18(6-8-32)37-24-12-19-22(13-23(24)35-2)29-15-30-25(19)31-17-3-4-21(28)20(27)11-17/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31);3-4,11-13,15-16,18H,5-10,14H2,1-2H3,(H,29,30,31)
InChIKeyUAWAIUPKDZMHEQ-UHFFFAOYSA-N
MW1057.98 g/mol
LogP9.47
Rot. Bonds10

About [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 87556550) has the molecular formula C52H56Cl2F2N10O8 and a molecular weight of 1057.98 g/mol. Its IUPAC name is [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID87556550
Molecular FormulaC52H56Cl2F2N10O8
Molecular Weight1057.98 g/mol
Exact Mass1056.36
IUPAC Name[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CC3CC2CO3)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CCOC(C)C2)CC1
InChIInChI=1S/C26H27ClFN5O4.C26H29ClFN5O4/c1-35-23-11-22-19(25(30-14-29-22)31-15-2-3-21(28)20(27)8-15)10-24(23)37-17-4-6-32(7-5-17)26(34)33-12-18-9-16(33)13-36-18;1-16-14-33(9-10-36-16)26(34)32-7-5-18(6-8-32)37-24-12-19-22(13-23(24)35-2)29-15-30-25(19)31-17-3-4-21(28)20(27)11-17/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31);3-4,11-13,15-16,18H,5-10,14H2,1-2H3,(H,29,30,31)
InChIKeyUAWAIUPKDZMHEQ-UHFFFAOYSA-N
XLogP9.47
TPSA178.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.98
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone with MolForge

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CID 5329020
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CID 5329035

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 87556550) is [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CC3CC2CO3)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CCOC(C)C2)CC1.
What is the InChIKey of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is UAWAIUPKDZMHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O4.C26H29ClFN5O4/c1-35-23-11-22-19(25(30-14-29-22)31-15-2-3-21(28)20(27)8-15)10-24(23)37-17-4-6-32(7-5-17)26(34)33-12-18-9-16(33)13-36-18;1-16-14-33(9-10-36-16)26(34)32-7-5-18(6-8-32)37-24-12-19-22(13-23(24)35-2)29-15-30-25(19)31-17-3-4-21(28)20(27)11-17/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31);3-4,11-13,15-16,18H,5-10,14H2,1-2H3,(H,29,30,31).
What are the key properties of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 1057.98 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-methylmorpholin-4-yl)methanone;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 87556550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).