4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C51H56Cl2F2N10O8 — CID 87204198

IUPAC4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCOCCN(C)C(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C26H27ClFN5O4.C25H29ClFN5O4/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;1-31(10-11-34-2)25(33)32-8-6-17(7-9-32)36-23-13-18-21(14-22(23)35-3)28-15-29-24(18)30-16-4-5-20(27)19(26)12-16/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31);4-5,12-15,17H,6-11H2,1-3H3,(H,28,29,30)/t16-,18-;/m0./s1
InChIKeyKWDWCIRADAXGGS-AKXYIILFSA-N
MW1045.97 g/mol
LogP9.33
Rot. Bonds13

About 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 87204198) has the molecular formula C51H56Cl2F2N10O8 and a molecular weight of 1045.97 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID87204198
Molecular FormulaC51H56Cl2F2N10O8
Molecular Weight1045.97 g/mol
Exact Mass1044.36
IUPAC Name4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCOCCN(C)C(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C26H27ClFN5O4.C25H29ClFN5O4/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;1-31(10-11-34-2)25(33)32-8-6-17(7-9-32)36-23-13-18-21(14-22(23)35-3)28-15-29-24(18)30-16-4-5-20(27)19(26)12-16/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31);4-5,12-15,17H,6-11H2,1-3H3,(H,28,29,30)/t16-,18-;/m0./s1
InChIKeyKWDWCIRADAXGGS-AKXYIILFSA-N
XLogP9.33
TPSA178.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.97
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-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]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 87204198) is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-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]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-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]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is COCCN(C)C(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1.
What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is KWDWCIRADAXGGS-AKXYIILFSA-N. The full InChI is InChI=1S/C26H27ClFN5O4.C25H29ClFN5O4/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;1-31(10-11-34-2)25(33)32-8-6-17(7-9-32)36-23-13-18-21(14-22(23)35-3)28-15-29-24(18)30-16-4-5-20(27)19(26)12-16/h2-3,8,10-11,14,16-18H,4-7,9,12-13H2,1H3,(H,29,30,31);4-5,12-15,17H,6-11H2,1-3H3,(H,28,29,30)/t16-,18-;/m0./s1.
What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 1045.97 g/mol, XLogP of 9.33, 13 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]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide;[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 87204198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).