N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one

C52H58Cl2F2N10O7 — CID 87434751

IUPACN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NC(=O)N2CCOCC2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(CCN2CCCC2=O)CC1
InChIInChI=1S/C26H29ClFN5O4.C26H29ClFN5O3/c1-35-23-14-22-19(25(30-15-29-22)31-17-4-7-21(28)20(27)12-17)13-24(23)37-18-5-2-16(3-6-18)32-26(34)33-8-10-36-11-9-33;1-35-23-15-22-19(26(30-16-29-22)31-17-4-5-21(28)20(27)13-17)14-24(23)36-18-6-9-32(10-7-18)11-12-33-8-2-3-25(33)34/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,32,34)(H,29,30,31);4-5,13-16,18H,2-3,6-12H2,1H3,(H,29,30,31)
InChIKeyUZHTXNMLQHQANN-UHFFFAOYSA-N
MW1044.00 g/mol
LogP9.55
Rot. Bonds14

About N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one

N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 87434751) has the molecular formula C52H58Cl2F2N10O7 and a molecular weight of 1044.00 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID87434751
Molecular FormulaC52H58Cl2F2N10O7
Molecular Weight1044.00 g/mol
Exact Mass1042.38
IUPAC NameN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NC(=O)N2CCOCC2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(CCN2CCCC2=O)CC1
InChIInChI=1S/C26H29ClFN5O4.C26H29ClFN5O3/c1-35-23-14-22-19(25(30-15-29-22)31-17-4-7-21(28)20(27)12-17)13-24(23)37-18-5-2-16(3-6-18)32-26(34)33-8-10-36-11-9-33;1-35-23-15-22-19(26(30-16-29-22)31-17-4-5-21(28)20(27)13-17)14-24(23)36-18-6-9-32(10-7-18)11-12-33-8-2-3-25(33)34/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,32,34)(H,29,30,31);4-5,13-16,18H,2-3,6-12H2,1H3,(H,29,30,31)
InChIKeyUZHTXNMLQHQANN-UHFFFAOYSA-N
XLogP9.55
TPSA177.66 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.00
LogP ≤ 59.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one (CID 87434751) is N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NC(=O)N2CCOCC2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(CCN2CCCC2=O)CC1.
What is the InChIKey of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is UZHTXNMLQHQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4.C26H29ClFN5O3/c1-35-23-14-22-19(25(30-15-29-22)31-17-4-7-21(28)20(27)12-17)13-24(23)37-18-5-2-16(3-6-18)32-26(34)33-8-10-36-11-9-33;1-35-23-15-22-19(26(30-16-29-22)31-17-4-5-21(28)20(27)13-17)14-24(23)36-18-6-9-32(10-7-18)11-12-33-8-2-3-25(33)34/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,32,34)(H,29,30,31);4-5,13-16,18H,2-3,6-12H2,1H3,(H,29,30,31).
What are the key properties of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one?
N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 1044.00 g/mol, XLogP of 9.55, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide;1-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 87434751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).