azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride

C28H35Cl2N5O3 — CID 68889068

IUPACazepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(C(=O)N4CCCCCC4)c(Cl)c3)ncnc2c1.Cl
InChIInChI=1S/C28H34ClN5O3.ClH/c1-33-13-9-20(10-14-33)37-25-17-21(36-2)16-24-26(25)27(31-18-30-24)32-19-7-8-22(23(29)15-19)28(35)34-11-5-3-4-6-12-34;/h7-8,15-18,20H,3-6,9-14H2,1-2H3,(H,30,31,32);1H
InChIKeyXXMXAJWQJWQKON-UHFFFAOYSA-N
MW560.53 g/mol
LogP5.95
Rot. Bonds6

About azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride

azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride (PubChem CID 68889068) has the molecular formula C28H35Cl2N5O3 and a molecular weight of 560.53 g/mol. Its IUPAC name is azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Nameazepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
PubChem CID68889068
Molecular FormulaC28H35Cl2N5O3
Molecular Weight560.53 g/mol
Exact Mass559.21
IUPAC Nameazepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(C(=O)N4CCCCCC4)c(Cl)c3)ncnc2c1.Cl
InChIInChI=1S/C28H34ClN5O3.ClH/c1-33-13-9-20(10-14-33)37-25-17-21(36-2)16-24-26(25)27(31-18-30-24)32-19-7-8-22(23(29)15-19)28(35)34-11-5-3-4-6-12-34;/h7-8,15-18,20H,3-6,9-14H2,1-2H3,(H,30,31,32);1H
InChIKeyXXMXAJWQJWQKON-UHFFFAOYSA-N
XLogP5.95
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
CID 86596659
N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140771
7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
CID 68891336
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68887849
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(2-methoxyethoxy)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68885707
N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140758
N-[4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 10163319
1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11431121
7-(2-methoxyethoxy)-N-(3-methylphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68891341
(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide
CID 68956033

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride?
The IUPAC name of azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride (CID 68889068) is azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride.
What is the SMILES notation for azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride?
The canonical SMILES for azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride is COc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(C(=O)N4CCCCCC4)c(Cl)c3)ncnc2c1.Cl.
What is the InChIKey of azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride?
The InChIKey is XXMXAJWQJWQKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3.ClH/c1-33-13-9-20(10-14-33)37-25-17-21(36-2)16-24-26(25)27(31-18-30-24)32-19-7-8-22(23(29)15-19)28(35)34-11-5-3-4-6-12-34;/h7-8,15-18,20H,3-6,9-14H2,1-2H3,(H,30,31,32);1H.
What are the key properties of azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride?
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride has a molecular weight of 560.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride is sourced from PubChem (CID 68889068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).