N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide

C44H44Cl4N10O4 — CID 87952868

IUPACN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide
SMILESCN(C)C1CCN(c2ncc3cc(NC(=O)COc4ccc(Cl)cc4Cl)ccc3n2)CC1.O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nc(N3CC4CC3CN4)ncc2c1
InChIInChI=1S/C23H25Cl2N5O2.C21H19Cl2N5O2/c1-29(2)18-7-9-30(10-8-18)23-26-13-15-11-17(4-5-20(15)28-23)27-22(31)14-32-21-6-3-16(24)12-19(21)25;22-13-1-4-19(17(23)6-13)30-11-20(29)26-14-2-3-18-12(5-14)8-25-21(27-18)28-10-15-7-16(28)9-24-15/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,27,31);1-6,8,15-16,24H,7,9-11H2,(H,26,29)
InChIKeyAYPIOLMAFATCCY-UHFFFAOYSA-N
MW918.71 g/mol
LogP7.99
Rot. Bonds11

About N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide

N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide (PubChem CID 87952868) has the molecular formula C44H44Cl4N10O4 and a molecular weight of 918.71 g/mol. Its IUPAC name is N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide
PubChem CID87952868
Molecular FormulaC44H44Cl4N10O4
Molecular Weight918.71 g/mol
Exact Mass916.23
IUPAC NameN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide
SMILESCN(C)C1CCN(c2ncc3cc(NC(=O)COc4ccc(Cl)cc4Cl)ccc3n2)CC1.O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nc(N3CC4CC3CN4)ncc2c1
InChIInChI=1S/C23H25Cl2N5O2.C21H19Cl2N5O2/c1-29(2)18-7-9-30(10-8-18)23-26-13-15-11-17(4-5-20(15)28-23)27-22(31)14-32-21-6-3-16(24)12-19(21)25;22-13-1-4-19(17(23)6-13)30-11-20(29)26-14-2-3-18-12(5-14)8-25-21(27-18)28-10-15-7-16(28)9-24-15/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,27,31);1-6,8,15-16,24H,7,9-11H2,(H,26,29)
InChIKeyAYPIOLMAFATCCY-UHFFFAOYSA-N
XLogP7.99
TPSA149.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.71
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide?
The IUPAC name of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide (CID 87952868) is N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide.
What is the SMILES notation for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide?
The canonical SMILES for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide is CN(C)C1CCN(c2ncc3cc(NC(=O)COc4ccc(Cl)cc4Cl)ccc3n2)CC1.O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nc(N3CC4CC3CN4)ncc2c1.
What is the InChIKey of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide?
The InChIKey is AYPIOLMAFATCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2.C21H19Cl2N5O2/c1-29(2)18-7-9-30(10-8-18)23-26-13-15-11-17(4-5-20(15)28-23)27-22(31)14-32-21-6-3-16(24)12-19(21)25;22-13-1-4-19(17(23)6-13)30-11-20(29)26-14-2-3-18-12(5-14)8-25-21(27-18)28-10-15-7-16(28)9-24-15/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,27,31);1-6,8,15-16,24H,7,9-11H2,(H,26,29).
What are the key properties of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide?
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide has a molecular weight of 918.71 g/mol, XLogP of 7.99, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide;2-(2,4-dichlorophenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]acetamide is sourced from PubChem (CID 87952868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).