N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide

C44H42Cl4N10O4 — CID 87952869

IUPACN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide
SMILESCN(C)C1CCN(c2ncc3cc(NC(=O)C(Oc4ccc(Cl)cc4Cl)C(Oc4ccc(Cl)cc4Cl)C(=O)Nc4ccc5nc(N6CC7CC6CN7)ncc5c4)ccc3n2)CC1
InChIInChI=1S/C44H42Cl4N10O4/c1-56(2)31-11-13-57(14-12-31)43-50-20-24-15-28(5-7-35(24)54-43)52-41(59)39(61-37-9-3-26(45)17-33(37)47)40(62-38-10-4-27(46)18-34(38)48)42(60)53-29-6-8-36-25(16-29)21-51-44(55-36)58-23-30-19-32(58)22-49-30/h3-10,15-18,20-21,30-32,39-40,49H,11-14,19,22-23H2,1-2H3,(H,52,59)(H,53,60)
InChIKeyQPIGETFRQSGTLF-UHFFFAOYSA-N
MW916.70 g/mol
LogP7.74
Rot. Bonds12

About N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide

N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide (PubChem CID 87952869) has the molecular formula C44H42Cl4N10O4 and a molecular weight of 916.70 g/mol. Its IUPAC name is N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide.

Molecular Properties

Compound NameN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide
PubChem CID87952869
Molecular FormulaC44H42Cl4N10O4
Molecular Weight916.70 g/mol
Exact Mass914.21
IUPAC NameN-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide
SMILESCN(C)C1CCN(c2ncc3cc(NC(=O)C(Oc4ccc(Cl)cc4Cl)C(Oc4ccc(Cl)cc4Cl)C(=O)Nc4ccc5nc(N6CC7CC6CN7)ncc5c4)ccc3n2)CC1
InChIInChI=1S/C44H42Cl4N10O4/c1-56(2)31-11-13-57(14-12-31)43-50-20-24-15-28(5-7-35(24)54-43)52-41(59)39(61-37-9-3-26(45)17-33(37)47)40(62-38-10-4-27(46)18-34(38)48)42(60)53-29-6-8-36-25(16-29)21-51-44(55-36)58-23-30-19-32(58)22-49-30/h3-10,15-18,20-21,30-32,39-40,49H,11-14,19,22-23H2,1-2H3,(H,52,59)(H,53,60)
InChIKeyQPIGETFRQSGTLF-UHFFFAOYSA-N
XLogP7.74
TPSA149.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.70
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide with MolForge

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Related Compounds

2-(2-chloro-4-methylphenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinazolin-6-yl]acetamide;2-(2-chloro-4-methylphenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]acetamide
CID 87953115
2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide
CID 87952872
1-(6-bromoquinazolin-2-yl)-N,N-dimethylpiperidin-4-amine
CID 172905670
(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40836957
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide
CID 87952817
(2R)-2-(2,4-dichlorophenoxy)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]propanamide
CID 92654184
(2S)-2-(2,4-dichlorophenoxy)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]propanamide
CID 92654185
(2R)-2-(2,4-dichlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 7723467
N-[2-(4-aminopiperidin-1-yl)-4-methylquinolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 58646148
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
CID 28677019
2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride
CID 154895382
3-[2-(2,4-dichlorophenoxy)propanoylamino]-N-methyl-N-phenylbenzamide
CID 17227762

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide?
The IUPAC name of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide (CID 87952869) is N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide.
What is the SMILES notation for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide?
The canonical SMILES for N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide is CN(C)C1CCN(c2ncc3cc(NC(=O)C(Oc4ccc(Cl)cc4Cl)C(Oc4ccc(Cl)cc4Cl)C(=O)Nc4ccc5nc(N6CC7CC6CN7)ncc5c4)ccc3n2)CC1.
What is the InChIKey of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide?
The InChIKey is QPIGETFRQSGTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42Cl4N10O4/c1-56(2)31-11-13-57(14-12-31)43-50-20-24-15-28(5-7-35(24)54-43)52-41(59)39(61-37-9-3-26(45)17-33(37)47)40(62-38-10-4-27(46)18-34(38)48)42(60)53-29-6-8-36-25(16-29)21-51-44(55-36)58-23-30-19-32(58)22-49-30/h3-10,15-18,20-21,30-32,39-40,49H,11-14,19,22-23H2,1-2H3,(H,52,59)(H,53,60).
What are the key properties of N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide?
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide has a molecular weight of 916.70 g/mol, XLogP of 7.74, 12 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]-2,3-bis(2,4-dichlorophenoxy)-N'-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]butanediamide is sourced from PubChem (CID 87952869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).